Safrole

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  • Identifiers

    CAS number
    94-59-7

    Molecular formula
    C10H10O2

    SMILES
    C=CCC1=CC2=C(C=C1)OCO2

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

    Retention indicies (RI)

    • DB5: 1290.14
    • Carbowax: 1882.6

  • Odor profile

    Spicy 83.67%
    Sweet 69.01%
    Floral 54.47%
    Woody 52.4%
    Warm 50.2%
    Herbal 46.67%
    Clove 43.35%
    Cinnamon 41.75%
    Balsamic 37.04%
    Phenolic 35.22%

    Scent© AI

  • Properties

    XLogP3-AA
    3.0

    Molecular weight
    162.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Melting point expt.

    • 52.2 °F (NTP, 1992)
    • 11.2 °C

    Boiling point

    • 450 to 453 °F at 760 mmHg (NTP, 1992)
    • 235 °C
    • 232–234 °C

    Flash point est.
    101.24 ˚C

    Flash point expt.

    • 208 °F (NTP, 1992)
    • 212 °F (100 °C) (Closed cup)

    Solubility expt.

    • less than 1 mg/mL at 64 °F (NTP, 1992)
    • Insoluble in water
    • Very soluble in ethanol; miscible with ethyl ether, chloroform
    • Soluble in alcohol; slightly soluble in propylene glycol; insoluble in glycerol
    • Practically insoluble to insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • safrole
    • 94-59-7
    • Safrol
    • 5-Allyl-1,3-benzodioxole
    • Shikimole
    • Shikomol
    • Sassafras
    • Safrene
    • Safrole MF
    • Shikimol
    • 1,3-Benzodioxole, 5-(2-propenyl)-
    • Allylcatechol methylene ether
    • 5-(2-Propenyl)-1,3-benzodioxole
    • m-Allylpyrocatechin methylene ether
    • 4-Allyl-1,2-methylenedioxybenzene
    • Allylpyrocatechol methylene ether
    • 3,4-(Methylenedioxy)allylbenzene
    • 4-Allylpyrocatechol formaldehyde acetal
    • 5-prop-2-enyl-1,3-benzodioxole
    • 1-Allyl-3,4-methylenedioxybenzene
    • Allyldioxybenzene methylene ether
    • RCRA waste number U203
    • Caswell No. 729
    • 1,2-Methylenedioxy-4-allylbenzene
    • Benzene, 4-allyl-1,2-(methylenedioxy)-
    • 1,3-Benzodioxole, 5-allyl-
    • CCRIS 553
    • NSC 11831
    • Benzene, 1,2-methylenedioxy-4-allyl-
    • HSDB 2653
    • EINECS 202-345-4
    • EPA Pesticide Chemical Code 097901
    • UNII-RSB34337V9
    • BRN 0136380
    • CHEBI:8994
    • 3,4-methylenedioxy-allylbenzene
    • 3-(3,4-Methylenedioxyphenyl)prop-1-ene
    • DTXSID0021254
    • AI3-00514
    • Alda-89
    • RSB34337V9
    • NSC-11831
    • 4-Allyl-1,2-(methylenedioxy)benzene
    • DTXCID601254
    • (Allyldioxy)benzene methylene ether
    • 5-19-01-00553 (Beilstein Handbook Reference)
    • NSC11831
    • 1,2-methylenedioxy-4-allyl-Benzene
    • 1-Allyl-3,4-(methylenedioxy)benzene
    • (1,2-(Methylenedioxy)-4-allyl)benzene
    • M-ALLYL PYROCATECHINMETHYLENE ETHER
    • SAFROLE (IARC)
    • SAFROLE [IARC]
    • 1,3-Benzodioxole, 5-(2-propen-1-yl)-
    • 5-(prop-2-en-1-yl)-2H-1,3-benzodioxole
    • SAFROLE (USP-RS)
    • SAFROLE [USP-RS]
    • 5-allyl-benzo(1,3)dioxole
    • 5-allyl-benzo[1,3]dioxole
    • Safroles
    • Safrols
    • CAS-94-59-7
    • [1,2-(Methylenedioxy)-4-allyl]benzene
    • RCRA waste no. U203
    • Safrol glass
    • 5-allylbenzo[d][1,3]dioxole
    • 4 Allyl 1,2 methylenedioxybenzene
    • 4-Allyl-1,2-methylenedioxybenzenes
    • Spectrum_001446
    • Safrole, >=97%
    • 1, 5-allyl-
    • SAFROLE [MI]
    • 3-[(3,4-Methylenedioxy)phenyl]-1-propene
    • Spectrum2_000775
    • Spectrum3_001105
    • Spectrum4_001939
    • Spectrum5_000843
    • 1, 5-(2-propenyl)-
    • 5-allyl-benzo-1,3-dioxole
    • SCHEMBL56828
    • BSPBio_002810
    • KBioGR_002319
    • KBioSS_001926
    • MLS001056251
    • DivK1c_001022
    • SPECTRUM1503620
    • SPBio_000850
    • 3,4-Methylenedioxy-allybenzene
    • Safrole, 10mg/ml in Methanol
    • CHEMBL242273
    • 5-?Allyl-?1,3-?benzodioxole
    • SCHEMBL13045858
    • HMS503M05
    • KBio1_001022
    • KBio2_001926
    • KBio2_004494
    • KBio2_007062
    • KBio3_002030
    • NINDS_001022
    • GLXC-10201
    • HMS1922E22
    • NCI-C00362
    • 3, 4-(Methylenedioxy)allylbenzene
    • 1-Allyl,3,4-methylenedioxy benzene
    • Tox21_202439
    • Tox21_300520
    • 1,2-(Methylenedioxy)-4-allylbenzene
    • WLN: T56 BO DO CHJ G2U1
    • (E)5-1-Propenyl]-1,3-benzodioxole
    • AKOS016017163
    • 1, 2-(Methylenedioxy)-4-allylbenzene
    • 4-?Allyl-?1,2-?methylenedioxybenzene
    • 4-Allyl-1, 2-(methylenedioxy)benzene
    • 5-Allyl-1,3-benzodioxolerlet DS Base
    • CCG-214763
    • FS-3451
    • SDCCGMLS-0066708.P001
    • 3-(3,4-methylendioxyphenyl)-1-propene
    • 5-(2-propen-1-yl)-1,3-benzodioxole
    • IDI1_001022
    • USEPA/OPP Pesticide Code: 097901
    • NCGC00091122-01
    • NCGC00091122-02
    • NCGC00091122-03
    • NCGC00091122-04
    • NCGC00091122-05
    • NCGC00091122-06
    • NCGC00091122-07

  • Applications

    Safrole (CAS 94-59-7) is a naturally occurring phenylpropene with a warm, sweet odor, whose legitimate uses today are mainly as an intermediate in fragrance and agrochemical manufacturing: it serves as a feedstock to make fragrance ingredients such as heliotropin (piperonal) and other methylenedioxy derivatives, contributes to the supply chain for insecticide synergists like piperonyl butoxide (PBO), and is occasionally used at very low levels in certain niche perfume formulations; in research and testing, safrole is employed as a chromatographic reference/standard, as a model for studies of hepatic toxicity, metabolism, and cytochrome P450 inhibition by methylenedioxy aromatics, and as a teaching reference for allylbenzene chemistry; due to its toxicity and rodent carcinogenicity it is banned as a food flavoring in many countries and is tightly regulated with licensing, recordkeeping, and transport/storage controls because of the risk of diversion as a precursor to illicit synthetic drugs, so its applications are confined to controlled industrial or laboratory settings with strict safety measures (fume hood, PPE, waste management).

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 266.2
    methanol 275.38
    isopropanol 189.56
    water 0.79
    ethyl acetate 379.02
    n-propanol 233.68
    acetone 425.65
    n-butanol 191.81
    acetonitrile 367.78
    DMF 510.87
    toluene 123.62
    isobutanol 165.29
    1,4-dioxane 690.03
    methyl acetate 358.18
    THF 532.74
    2-butanone 325.81
    n-pentanol 149.04
    sec-butanol 185.57
    n-hexane 9.85
    ethylene glycol 187.47
    NMP 284.17
    cyclohexane 19.31
    DMSO 637.97
    n-butyl acetate 155.7
    n-octanol 68.91
    chloroform 639.99
    n-propyl acetate 179.11
    acetic acid 295.97
    dichloromethane 649.71
    cyclohexanone 295.09
    propylene glycol 182.24
    isopropyl acetate 191.02
    DMAc 345.1
    2-ethoxyethanol 361.93
    isopentanol 191.13
    n-heptane 9.08
    ethyl formate 177.3
    1,2-dichloroethane 504.33
    n-hexanol 128.36
    2-methoxyethanol 533.0
    isobutyl acetate 124.52
    tetrachloromethane 72.79
    n-pentyl acetate 86.75
    transcutol 1453.86
    n-heptanol 59.56
    ethylbenzene 67.11
    MIBK 172.3
    2-propoxyethanol 295.09
    tert-butanol 275.85
    MTBE 250.75
    2-butoxyethanol 144.87
    propionic acid 215.3
    o-xylene 80.79
    formic acid 152.6
    diethyl ether 336.55
    m-xylene 92.61
    p-xylene 79.6
    chlorobenzene 191.49
    dimethyl carbonate 190.97
    n-octane 5.31
    formamide 286.61
    cyclopentanone 369.53
    2-pentanone 253.91
    anisole 223.96
    cyclopentyl methyl ether 226.04
    gamma-butyrolactone 407.1
    1-methoxy-2-propanol 385.55
    pyridine 371.83
    3-pentanone 203.1
    furfural 350.71
    n-dodecane 6.84
    diethylene glycol 371.24
    diisopropyl ether 83.18
    tert-amyl alcohol 213.76
    acetylacetone 330.32
    n-hexadecane 7.7
    acetophenone 169.87
    methyl propionate 282.65
    isopentyl acetate 147.35
    trichloroethylene 760.17
    n-nonanol 62.11
    cyclohexanol 152.47
    benzyl alcohol 154.57
    2-ethylhexanol 78.07
    isooctanol 56.65
    dipropyl ether 91.21
    1,2-dichlorobenzene 167.62
    ethyl lactate 114.93
    propylene carbonate 226.39
    n-methylformamide 276.43
    2-pentanol 144.71
    n-pentane 11.69
    1-propoxy-2-propanol 175.04
    1-methoxy-2-propyl acetate 200.01
    2-(2-methoxypropoxy) propanol 211.81
    mesitylene 61.69
    ε-caprolactone 244.56
    p-cymene 43.43
    epichlorohydrin 600.85
    1,1,1-trichloroethane 316.72
    2-aminoethanol 223.94
    morpholine-4-carbaldehyde 399.0
    sulfolane 391.16
    2,2,4-trimethylpentane 12.08
    2-methyltetrahydrofuran 353.01
    n-hexyl acetate 142.71
    isooctane 11.05
    2-(2-butoxyethoxy)ethanol 295.8
    sec-butyl acetate 131.99
    tert-butyl acetate 201.04
    decalin 16.21
    glycerin 279.5
    diglyme 501.88
    acrylic acid 210.0
    isopropyl myristate 64.69
    n-butyric acid 238.14
    acetyl acetate 209.9
    di(2-ethylhexyl) phthalate 69.68
    ethyl propionate 167.71
    nitromethane 566.09
    1,2-diethoxyethane 290.57
    benzonitrile 166.53
    trioctyl phosphate 48.73
    1-bromopropane 213.1
    gamma-valerolactone 417.13
    n-decanol 49.81
    triethyl phosphate 75.75
    4-methyl-2-pentanol 103.11
    propionitrile 235.57
    vinylene carbonate 217.63
    1,1,2-trichlorotrifluoroethane 363.55
    DMS 187.8
    cumene 49.4
    2-octanol 43.28
    2-hexanone 160.31
    octyl acetate 76.39
    limonene 55.96
    1,2-dimethoxyethane 453.85
    ethyl orthosilicate 71.61
    tributyl phosphate 66.89
    diacetone alcohol 239.35
    N,N-dimethylaniline 116.3
    acrylonitrile 309.23
    aniline 193.18
    1,3-propanediol 272.71
    bromobenzene 204.62
    dibromomethane 383.92
    1,1,2,2-tetrachloroethane 539.44
    2-methyl-cyclohexyl acetate 105.95
    tetrabutyl urea 79.08
    diisobutyl methanol 57.76
    2-phenylethanol 132.43
    styrene 92.58
    dioctyl adipate 96.35
    dimethyl sulfate 229.36
    ethyl butyrate 116.89
    methyl lactate 170.1
    butyl lactate 88.05
    diethyl carbonate 101.87
    propanediol butyl ether 172.9
    triethyl orthoformate 94.03
    p-tert-butyltoluene 44.0
    methyl 4-tert-butylbenzoate 128.62
    morpholine 649.25
    tert-butylamine 149.36
    n-dodecanol 41.25
    dimethoxymethane 420.41
    ethylene carbonate 195.92
    cyrene 164.23
    2-ethoxyethyl acetate 180.14
    2-ethylhexyl acetate 114.17
    1,2,4-trichlorobenzene 195.45
    4-methylpyridine 262.24
    dibutyl ether 96.78
    2,6-dimethyl-4-heptanol 57.76
    DEF 255.79
    dimethyl isosorbide 259.89
    tetrachloroethylene 328.4
    eugenol 142.32
    triacetin 172.15
    span 80 138.92
    1,4-butanediol 132.16
    1,1-dichloroethane 399.36
    2-methyl-1-pentanol 144.05
    methyl formate 244.08
    2-methyl-1-butanol 170.95
    n-decane 9.57
    butyronitrile 193.11
    3,7-dimethyl-1-octanol 86.73
    1-chlorooctane 46.68
    1-chlorotetradecane 23.26
    n-nonane 8.6
    undecane 7.86
    tert-butylcyclohexane 14.98
    cyclooctane 8.35
    cyclopentanol 153.55
    tetrahydropyran 394.36
    tert-amyl methyl ether 168.66
    2,5,8-trioxanonane 364.59
    1-hexene 50.79
    2-isopropoxyethanol 242.08
    2,2,2-trifluoroethanol 138.49
    methyl butyrate 185.72

    Scent© AI

1 4

IFRA standard 51

Recommendation
Prohibition / Restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 See notebox Category 7A
Rinse-off products applied to the hair with some hand contact
 See notebox
Category 2
Products applied to the axillae
 See notebox Category 7B
Leave-on products applied to the hair with some hand contact
 See notebox
Category 3
Products applied to the face/body using fingertips
 See notebox Category 8
Products with significant anogenital exposure
 See notebox
Category 4
Products related to fine fragrance
 See notebox Category 9
Products with body and hand exposure, primarily rinse off
 See notebox
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 See notebox Category 10A
Household care products with mostly hand contact
 See notebox
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 See notebox Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 See notebox
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 See notebox Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 See notebox
Category 5D
Baby Creams, baby Oils and baby talc
 See notebox Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 See notebox
Category 6
Products with oral and lip exposure
 See notebox Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 See notebox

Prohibition
Safrole, Isosafrole and/or Dihydrosafrole as such should not be used as fragrance ingredients.
The natural extracts containing Safrole, Isosafrole and/or Dihydrosafrole should not be used as substitutes for these ingredients.

Restriction
On the basis of established maximum concentration levels of this substance in commercially available natural sources (like essential oils, extracts and absolutes), exposure to this substance from the use of these oils and extracts is regarded acceptable as long as the total concentration of Safrole, Isosafrole and Dihydrosafrole in the finished consumer product does not exceed 0.01%.

Botanical

Name CAS Botanical Proportion
Anise seed 1 8007-70-3 Pimpinella anisum L., fam. Apiaceae (Umbelliferae) 0.53%
Ayou Aydendron barbeyana Mez. (Nectandra globosa Mez.), fam. Lauraceae 0.5%
Camphor (Japan) 8008-51-3 Cinnamomum camphora (L.) Nees et Ebermaier, fam. Lauraceae 13.4%
Cassia, bark (Australia) 8007-80-5 Cinnamomum cassia Blume, fam. Lauraceae 0.01%
Cinnamon bark 2a 8007-80-5 Cinnamomum zeylanicum Blume (C. verum L. Presl), fam. Lauraceae 0.02%
Cinnamon bark 3 8007-80-5 Cinnamomum zeylanicum Blume (C. verum L. Presl), fam. Lauraceae 0.04%
Cinnamon leaf 1 8007-80-5 Cinnamomum zeylanicum Blume (C. verum L. Presl), fam. Lauraceae 0.65%
Dracocephalum kotschyi Dracocephalum kotschyi Boiss., fam. Lamiaceae (Labiatae) 0.1%
Mace 1 8007-12-3 Myristica fragrans Houtt., fam. Myristicaceae 1.9%
Mace 2 8007-12-3 Myristica fragrans Houtt., fam. Myristicaceae 0.2%
Massoia bark Cryptocaryo massoia, fam. Lauraceae 0.01%
Nutmeg (India) 1 8008-45-5 Myristica fragrans Houtt., fam. Myristicaceae 1.9%
Nutmeg (India) 2 8008-45-5 Myristica fragrans Houtt., fam. Myristicaceae 1.2%
Nutmeg (Sri Lanka) 1 8008-45-5 Myristica fragrans Houtt., fam. Myristicaceae 0.3%
Nutmeg (India) 3 8008-45-5 Myristica fragrans Houtt., fam. Myristicaceae 3.3%
Nutmeg 1 8008-45-5 Myristica fragrans Houtt., fam. Myristicaceae 2.05%
Sassafras leaf (Brazil) 8006-80-2 Sassafras albidum (Nutt.) Nees, fam. Lauraceae 44.97%
Sassafras wood (Brazil) 8006-80-2 Sassafras albidum (Nutt.) Nees, fam. Lauraceae 71.15%
Sassafras bark (Brazil) 8006-80-2 Sassafras albidum (Nutt.) Nees, fam. Lauraceae 44.52%
Sassafras (Brazil) 2 8006-80-2 Sassafras albidum (Nutt.) Nees, fam. Lauraceae 87.81%
Sassafras (Brazil) 1 8006-80-2 Sassafras albidum (Nutt.) Nees, fam. Lauraceae 92.9%
Peperomia rotundifolia Peperomia rotundifolia (L.) Kth. 7.25%
Pepper, black 1 8006-82-4 Piper nigrum L., fam. Piperaceae 0.1%
Santolina canescens Santolina rosmarinifolia (L.) ssp. canescens (Lag.) Nyman, fam. Asteraceae 0.1%
Santolina rosmarinifolia Santolina rosmarinifolia L.ssp.rosmarinifolia, fam.Asteraceae (Compositae) 0.55%
Scullcap Scutellaria lateriflora L., fam. Lamiaceae (Labiatae) 0.4%
Sequoia leaf 1 Sequoiadendron giganteum Buchh., fam. Taxodiaceae 0.1%
Sequoia leaf 2 Sequoiadendron giganteum Buchh., fam. Taxodiaceae 0.15%
Sequoia leaf 3 Sequoiadendron giganteum Buchh., fam. Taxodiaceae 1.0%
Vanillosmopsis arborea leaf Vanillosmopsis arborea Baker, fam. Asteraceae (Compositae) 0.74%
Wintergreen (China) 68917-75-9 Gaultheria procumbens L., fam. Ericaceae 5.0%
Ylang Ylang 4 8006-81-3 Cananga odorata (Lamk.) Hook. f. et Thomson forma genuina, fam. Annonaceae 0.07%
Litsea cubeba (China: Yunnan) 1c 68855-99-2 Litsea cubeba (Lour.) Pers. (L. citrata Blume), fam. Lauraceae 0.9%
Nutmeg (West Indies) 1 8008-45-5 Myristica fragrans Houtt., fam. Myristicaceae 0.15%
Sassafras 1 8006-80-2 Sassafras albidum (Nutt.) Nees, fam. Lauraceae 80.0%
Swangi (Citrus hystrix) leaf (Thailand) 2b Citrus hystrix DC (Swangi), fam. Rutaceae 0.24%
Coriander fruit 1 8008-52-4 Coriandrum sativum L., fam. Apiaceae (Umbelliferae) 0.01%
Nutmeg 3 8008-45-5 Myristica fragrans Houtt., fam. Myristicaceae 0.1%
Nutmeg 4 8008-45-5 Myristica fragrans Houtt., fam. Myristicaceae 2.9%
Nutmeg (Indonesia) 3 8008-45-5 Myristica fragrans Houtt., fam. Myristicaceae 1.75%
Osmanthus concentrate 2 (Sukhumi-Abkhasia) 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 0.02%
Star anise (China, Shangyou) 4 8007-70-3 Illicium verum Hooker fil., fam. Magnoliaceae (Illiciaceae) 0.14%
Nutmeg 2 8008-45-5 Myristica fragrans Houtt., fam. Myristicaceae 2.94%
Nutmeg (Indonesia) 1 8008-45-5 Myristica fragrans Houtt., fam. Myristicaceae 1.97%
Nutmeg (Indonesia) 4 8008-45-5 Myristica fragrans Houtt., fam. Myristicaceae 0.8%
Nutmeg (Indonesia) 2 8008-45-5 Myristica fragrans Houtt., fam. Myristicaceae 1.3%
Nutmeg (Sri Lanka) 4 8008-45-5 Myristica fragrans Houtt., fam. Myristicaceae 1.45%
Camphor (Madagascar) 1 8000-51-3 Cinnamomum camphora (L.) Nees et Ebermaier, fam. Lauraceae 0.2%
Cinnamon bark 1 8007-80-5 Cinnamomum zeylanicum Blume (C. verum L. Presl), fam. Lauraceae 0.01%
Cinnamon leaf (Madagascar) 1 8007-80-5 Cinnamomum zeylanicum Blume (C. verum L. Presl), fam. Lauraceae 0.3%