Safrole oxide

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  • Identifiers

    CAS number
    7470-44-2

    Molecular formula
    C10H10O3

    SMILES
    C1C(O1)CC2=CC3=C(C=C2)OCO3

    Safety labels

  • Odor profile

    Fragrance
    Floral 71.22%
    Sweet 44.31%
    Spicy 31.64%
    Fruity 29.9%
    Powdery 27.43%
    Fresh 27.28%
    Animal 26.93%
    Aromatic 26.44%
    Jasmin 25.62%
    Rose 24.41%

     

    Flavor
    Bitter 69.19%
    Sweet 35.21%
    Coconut 24.49%
    Naphthalic 23.07%
    Metallic 21.74%
    Floral 21.68%
    Woody 20.54%
    Eugenol 20.47%
    Cauliflower 20.44%
    Cereal 20.32%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    6.15 (neutral)

    Molecular weight
    178.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    291°C

    Flash point

    • 111.33 ˚C est.

  • Synonyms

    • Safrole oxide
    • Safrole epoxide
    • 7470-44-2
    • 2',3'-Epoxysafrole
    • 5-(Oxiranylmethyl)-1,3-benzodioxole
    • safrole 2',3'-oxide
    • Benzene, 4-(2,3-epoxypropyl)-1,2-(methylenedioxy)-
    • 1X8LBY54MV
    • NSC-402793
    • 1-(3',4'-methylenedioxyphenyl)-2,3-epoxypropane
    • SAFO
    • RefChem:180827
    • 1,3-Benzodioxole, 5-(oxiranylmethyl)-
    • Safrole-2',3'-oxide
    • 5-(oxiran-2-ylmethyl)benzo[d][1,3]dioxole
    • 5-(oxiran-2-ylmethyl)-1,3-benzodioxole
    • 2',3'-Epoxysafrol [French]
    • 2',3'-Epoxysafrol
    • 2-PIPERONYLOXIRANE
    • UNII-1X8LBY54MV
    • NSC 402793
    • BRN 0163628
    • AI3-33068
    • 1,3-Benzodioxole, 5-(2,3-epoxypropyl)-
    • DTXSID401032715
    • 5-GLYCIDYL-1,3-BENZODIOXOLE
    • starbld0003132
    • 1, 5-(oxiranylmethyl)-
    • 5-19-09-00191 (Beilstein Handbook Reference)
    • CHEMBL199838
    • orb1695220
    • SCHEMBL1262235
    • (+/-)-SAFROLE OXIDE
    • SCHEMBL29426421
    • GLXC-04974
    • NSC402793
    • AKOS006273156
    • 5-(2-Oxiranylmethyl)-1,3-benzodioxole
    • 5-[(oxiran-2-yl)methyl]-1,3-dioxaindane
    • EN300-1996371
    • 1,3-BENZODIOXOLE, 5-(2-OXIRANYLMETHYL)-
    • Q27253030
    • SFO
    • 7470-44-2

  • Applications

    Safrole oxide, CAS 7470-44-2, is primarily used as an intermediate in fragrance chemistry, notably for the synthesis of piperonal and related methylenedioxy derivatives on the aromatic ring, making it relevant to the fragrance and flavor industries. It is also evaluated as a precursor in developing cosmetic and personal care ingredients that carry characteristic aromas and may feature in the formulation of fragrance components for household and consumer products. As a chemical intermediate, its use is subject to local regulations and requires stringent handling and safety controls, so it is typically employed in research settings or in compliant manufacturing environments.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 39.14
    methanol 50.49
    isopropanol 28.11
    water 0.52
    ethyl acetate 57.07
    n-propanol 29.73
    acetone 79.49
    n-butanol 26.11
    acetonitrile 85.89
    DMF 111.66
    toluene 15.31
    isobutanol 21.06
    1,4-dioxane 122.9
    methyl acetate 71.77
    THF 106.33
    2-butanone 62.47
    n-pentanol 22.82
    sec-butanol 26.26
    n-hexane 0.86
    ethylene glycol 57.08
    NMP 72.31
    cyclohexane 1.75
    DMSO 194.03
    n-butyl acetate 29.17
    n-octanol 11.28
    chloroform 108.51
    n-propyl acetate 38.61
    acetic acid 89.47
    dichloromethane 121.59
    cyclohexanone 56.75
    propylene glycol 39.98
    isopropyl acetate 38.15
    DMAc 114.91
    2-ethoxyethanol 103.76
    isopentanol 28.46
    n-heptane 1.32
    ethyl formate 34.37
    1,2-dichloroethane 84.9
    n-hexanol 19.58
    2-methoxyethanol 140.53
    isobutyl acetate 27.5
    tetrachloromethane 11.0
    n-pentyl acetate 16.73
    transcutol 348.92
    n-heptanol 10.65
    ethylbenzene 9.91
    MIBK 35.32
    2-propoxyethanol 71.63
    tert-butanol 40.92
    MTBE 32.85
    2-butoxyethanol 39.03
    propionic acid 46.37
    o-xylene 13.37
    formic acid 76.16
    diethyl ether 37.21
    m-xylene 12.27
    p-xylene 12.92
    chlorobenzene 27.63
    dimethyl carbonate 42.03
    n-octane 0.63
    formamide 128.66
    cyclopentanone 76.91
    2-pentanone 43.31
    anisole 43.5
    cyclopentyl methyl ether 39.03
    gamma-butyrolactone 83.65
    1-methoxy-2-propanol 94.02
    pyridine 78.4
    3-pentanone 38.66
    furfural 101.15
    n-dodecane 0.9
    diethylene glycol 109.53
    diisopropyl ether 12.11
    tert-amyl alcohol 32.96
    acetylacetone 74.97
    n-hexadecane 1.04
    acetophenone 42.33
    methyl propionate 54.09
    isopentyl acetate 30.96
    trichloroethylene 151.34
    n-nonanol 11.82
    cyclohexanol 24.52
    benzyl alcohol 38.33
    2-ethylhexanol 14.89
    isooctanol 11.11
    dipropyl ether 18.72
    1,2-dichlorobenzene 30.35
    ethyl lactate 35.2
    propylene carbonate 46.18
    n-methylformamide 68.35
    2-pentanol 18.82
    n-pentane 0.92
    1-propoxy-2-propanol 47.18
    1-methoxy-2-propyl acetate 55.63
    2-(2-methoxypropoxy) propanol 66.94
    mesitylene 8.69
    ε-caprolactone 52.44
    p-cymene 9.82
    epichlorohydrin 141.59
    1,1,1-trichloroethane 45.93
    2-aminoethanol 53.93
    morpholine-4-carbaldehyde 120.03
    sulfolane 98.86
    2,2,4-trimethylpentane 1.41
    2-methyltetrahydrofuran 60.52
    n-hexyl acetate 25.13
    isooctane 1.03
    2-(2-butoxyethoxy)ethanol 82.12
    sec-butyl acetate 29.54
    tert-butyl acetate 40.76
    decalin 2.02
    glycerin 91.39
    diglyme 153.74
    acrylic acid 57.22
    isopropyl myristate 14.36
    n-butyric acid 42.15
    acetyl acetate 46.22
    di(2-ethylhexyl) phthalate 18.75
    ethyl propionate 36.69
    nitromethane 172.28
    1,2-diethoxyethane 58.13
    benzonitrile 40.19
    trioctyl phosphate 11.74
    1-bromopropane 23.64
    gamma-valerolactone 113.39
    n-decanol 9.63
    triethyl phosphate 23.12
    4-methyl-2-pentanol 16.41
    propionitrile 46.41
    vinylene carbonate 48.71
    1,1,2-trichlorotrifluoroethane 124.31
    DMS 43.51
    cumene 8.98
    2-octanol 7.03
    2-hexanone 33.24
    octyl acetate 17.13
    limonene 11.47
    1,2-dimethoxyethane 131.39
    ethyl orthosilicate 20.39
    tributyl phosphate 16.11
    diacetone alcohol 61.04
    N,N-dimethylaniline 27.01
    acrylonitrile 72.39
    aniline 36.06
    1,3-propanediol 63.43
    bromobenzene 24.75
    dibromomethane 58.52
    1,1,2,2-tetrachloroethane 96.2
    2-methyl-cyclohexyl acetate 26.44
    tetrabutyl urea 20.72
    diisobutyl methanol 12.2
    2-phenylethanol 33.18
    styrene 12.53
    dioctyl adipate 24.97
    dimethyl sulfate 65.74
    ethyl butyrate 29.77
    methyl lactate 48.75
    butyl lactate 23.47
    diethyl carbonate 28.71
    propanediol butyl ether 41.43
    triethyl orthoformate 26.89
    p-tert-butyltoluene 9.42
    methyl 4-tert-butylbenzoate 36.74
    morpholine 119.6
    tert-butylamine 19.25
    n-dodecanol 8.08
    dimethoxymethane 92.23
    ethylene carbonate 40.5
    cyrene 55.14
    2-ethoxyethyl acetate 40.28
    2-ethylhexyl acetate 23.93
    1,2,4-trichlorobenzene 40.86
    4-methylpyridine 47.86
    dibutyl ether 16.31
    2,6-dimethyl-4-heptanol 12.2
    DEF 49.25
    dimethyl isosorbide 80.46
    tetrachloroethylene 60.74
    eugenol 39.23
    triacetin 49.33
    span 80 37.34
    1,4-butanediol 34.09
    1,1-dichloroethane 51.61
    2-methyl-1-pentanol 23.62
    methyl formate 56.14
    2-methyl-1-butanol 23.58
    n-decane 1.25
    butyronitrile 31.83
    3,7-dimethyl-1-octanol 17.02
    1-chlorooctane 6.76
    1-chlorotetradecane 3.74
    n-nonane 1.03
    undecane 1.02
    tert-butylcyclohexane 1.79
    cyclooctane 0.86
    cyclopentanol 26.85
    tetrahydropyran 53.24
    tert-amyl methyl ether 26.41
    2,5,8-trioxanonane 116.05
    1-hexene 4.46
    2-isopropoxyethanol 65.88
    2,2,2-trifluoroethanol 51.97
    methyl butyrate 40.57

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction