Dihydrosafrole

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  • Identifiers

    CAS number
    94-58-6

    Molecular formula
    C10H12O2

    SMILES
    CCCC1=CC2=C(C=C1)OCO2

    Safety labels

    Health Hazard
    Health

  • Odor profile

    Spicy 74.25%
    Phenolic 47.24%
    Sweet 40.5%
    Woody 33.64%
    Smoky 33.44%
    Warm 31.37%
    Animal 30.73%
    Leathery 28.69%
    Clove 27.83%
    Balsamic 27.74%

    Scent© AI

  • Properties

    XLogP3-AA
    3.2

    Molecular weight
    164.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 228 °C

    Flash point est.
    102.25 ˚C

    Solubility expt.

    • Miscible with ethanol, ether, acetic acid, benzene
    • Somewhat soluble in alcohol
    • Soluble in carbon tetrachloride

  • Synonyms

    • Dihydrosafrole
    • 5-Propyl-1,3-benzodioxole
    • 94-58-6
    • Dihydrosafrol
    • Safrole, dihydro-
    • 1,3-Benzodioxole, 5-propyl-
    • 5-Propylbenzo[d][1,3]dioxole
    • 2',3'-Dihydrosafrole
    • 1,2-(METHYLENEDIOXY)-4-PROPYLBENZENE
    • RCRA waste no. U090
    • RCRA waste number U090
    • CCRIS 244
    • NSC 27867
    • HSDB 2939
    • UNII-2ML63PLH7G
    • EINECS 202-344-9
    • 2ML63PLH7G
    • BRN 0131188
    • [1,2-(Methylenedioxy)-4-propyl]benzene
    • AI3-03435
    • 1-(3,4-Methylenedioxyphenyl)propane
    • NSC-27867
    • 4-Propyl-1,2-(methylenedioxy)benzene
    • Benzene, 1,2-methylenedioxy-4-propyl-
    • DIHYDROSAFROLE [IARC]
    • Benzene, 1,2-(methylenedioxy)-4-propyl-
    • Dihydroisosafrole
    • DTXSID7020475
    • EC 202-344-9
    • 5-19-01-00473 (Beilstein Handbook Reference)
    • 1, 5-propyl-
    • DIHYDROSAFROLE (PROHIBITED) [FHFI]
    • DIHYDROSAFROLE (IARC)
    • 1,2-(METHYLENEDIOXY)-4-PROPYLBENZENE [HSDB]
    • WLN: T56 BO DO CHJ G3
    • Benzene,2-(methylenedioxy)-4-propyl-
    • (1,2-(Methylenedioxy)-4-propyl)benzene
    • 4-Propyl-1,2-methylenedioxybenzene
    • 5-propyl-2H-1,3-benzodioxole
    • Safrole, dihydro
    • 2',3'Dihydrosafrole
    • 5Propyl1,3benzodioxole
    • 1,3Benzodioxole, 5propyl
    • DTXCID30475
    • SCHEMBL429483
    • 4Propyl1,2methylenedioxybenzene
    • 3,4-methylene-dioxyphenylpropane
    • 3,4-Methylenedioxy phenylpropane
    • CHEBI:82319
    • 1,2(Methylenedioxy)4propylbenzene
    • DIHYDROSAFROLE (PROHIBITED)
    • ALBB-035773
    • NSC27867
    • NSC33707
    • NSC-33707
    • AKOS000276810
    • FD22044
    • 3,4-METHYLENE-DIOXYPROPYLBENZENE
    • Dihydrosafrol 10 microg/mL in Methanol
    • 2-(3,4-methylenedioxyphenyl)ethyl methane
    • DB-253458
    • NS00009114
    • C19229
    • Q27155872
    • 5-Propyl-1,3-benzodioxole; 1,2-(Methylenedioxy)-4-propyl-benzene

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 792.92
    methanol 846.33
    isopropanol 442.52
    water 0.43
    ethyl acetate 1174.62
    n-propanol 576.24
    acetone 1383.45
    n-butanol 497.56
    acetonitrile 1149.78
    DMF 1427.35
    toluene 359.06
    isobutanol 391.15
    1,4-dioxane 1455.31
    methyl acetate 948.99
    THF 1315.3
    2-butanone 864.74
    n-pentanol 301.3
    sec-butanol 361.06
    n-hexane 21.82
    ethylene glycol 321.14
    NMP 752.68
    cyclohexane 52.72
    DMSO 1555.41
    n-butyl acetate 497.9
    n-octanol 133.24
    chloroform 1983.01
    n-propyl acetate 447.76
    acetic acid 720.85
    dichloromethane 2328.82
    cyclohexanone 936.34
    propylene glycol 294.91
    isopropyl acetate 547.75
    DMAc 657.69
    2-ethoxyethanol 638.25
    isopentanol 437.3
    n-heptane 15.69
    ethyl formate 579.85
    1,2-dichloroethane 1748.31
    n-hexanol 304.57
    2-methoxyethanol 1260.87
    isobutyl acetate 293.6
    tetrachloromethane 219.02
    n-pentyl acetate 248.09
    transcutol 2558.21
    n-heptanol 116.48
    ethylbenzene 152.73
    MIBK 413.35
    2-propoxyethanol 683.31
    tert-butanol 537.81
    MTBE 600.17
    2-butoxyethanol 285.06
    propionic acid 513.98
    o-xylene 179.54
    formic acid 308.04
    diethyl ether 870.35
    m-xylene 225.67
    p-xylene 180.01
    chlorobenzene 610.48
    dimethyl carbonate 459.12
    n-octane 9.73
    formamide 630.94
    cyclopentanone 1165.05
    2-pentanone 758.84
    anisole 466.98
    cyclopentyl methyl ether 573.68
    gamma-butyrolactone 1237.68
    1-methoxy-2-propanol 796.34
    pyridine 1039.97
    3-pentanone 545.82
    furfural 995.56
    n-dodecane 12.15
    diethylene glycol 715.84
    diisopropyl ether 179.78
    tert-amyl alcohol 389.58
    acetylacetone 948.88
    n-hexadecane 14.4
    acetophenone 359.22
    methyl propionate 827.64
    isopentyl acetate 420.34
    trichloroethylene 2461.16
    n-nonanol 116.43
    cyclohexanol 356.25
    benzyl alcohol 339.01
    2-ethylhexanol 163.11
    isooctanol 106.63
    dipropyl ether 194.6
    1,2-dichlorobenzene 506.21
    ethyl lactate 208.38
    propylene carbonate 617.74
    n-methylformamide 873.86
    2-pentanol 301.97
    n-pentane 27.01
    1-propoxy-2-propanol 380.3
    1-methoxy-2-propyl acetate 491.55
    2-(2-methoxypropoxy) propanol 356.06
    mesitylene 134.98
    ε-caprolactone 710.4
    p-cymene 85.52
    epichlorohydrin 1772.35
    1,1,1-trichloroethane 1001.74
    2-aminoethanol 438.03
    morpholine-4-carbaldehyde 897.56
    sulfolane 1127.5
    2,2,4-trimethylpentane 20.98
    2-methyltetrahydrofuran 884.19
    n-hexyl acetate 377.01
    isooctane 20.65
    2-(2-butoxyethoxy)ethanol 523.85
    sec-butyl acetate 295.03
    tert-butyl acetate 495.06
    decalin 33.06
    glycerin 438.38
    diglyme 992.09
    acrylic acid 478.46
    isopropyl myristate 133.9
    n-butyric acid 698.64
    acetyl acetate 563.48
    di(2-ethylhexyl) phthalate 139.5
    ethyl propionate 404.76
    nitromethane 1563.11
    1,2-diethoxyethane 704.12
    benzonitrile 464.78
    trioctyl phosphate 98.37
    1-bromopropane 663.58
    gamma-valerolactone 1195.58
    n-decanol 90.45
    triethyl phosphate 141.77
    4-methyl-2-pentanol 188.09
    propionitrile 701.82
    vinylene carbonate 626.33
    1,1,2-trichlorotrifluoroethane 880.99
    DMS 446.88
    cumene 100.87
    2-octanol 86.12
    2-hexanone 382.55
    octyl acetate 166.0
    limonene 114.24
    1,2-dimethoxyethane 944.66
    ethyl orthosilicate 136.13
    tributyl phosphate 140.18
    diacetone alcohol 491.59
    N,N-dimethylaniline 219.75
    acrylonitrile 923.26
    aniline 482.94
    1,3-propanediol 610.99
    bromobenzene 699.43
    dibromomethane 1284.78
    1,1,2,2-tetrachloroethane 1713.27
    2-methyl-cyclohexyl acetate 214.93
    tetrabutyl urea 164.3
    diisobutyl methanol 105.81
    2-phenylethanol 298.73
    styrene 235.8
    dioctyl adipate 191.7
    dimethyl sulfate 506.89
    ethyl butyrate 280.19
    methyl lactate 355.06
    butyl lactate 198.86
    diethyl carbonate 225.54
    propanediol butyl ether 333.33
    triethyl orthoformate 195.75
    p-tert-butyltoluene 85.45
    methyl 4-tert-butylbenzoate 246.91
    morpholine 1521.93
    tert-butylamine 299.33
    n-dodecanol 72.98
    dimethoxymethane 1129.16
    ethylene carbonate 571.05
    cyrene 285.34
    2-ethoxyethyl acetate 480.28
    2-ethylhexyl acetate 313.99
    1,2,4-trichlorobenzene 556.94
    4-methylpyridine 830.26
    dibutyl ether 215.94
    2,6-dimethyl-4-heptanol 105.81
    DEF 764.59
    dimethyl isosorbide 489.74
    tetrachloroethylene 1000.9
    eugenol 263.49
    triacetin 345.6
    span 80 252.83
    1,4-butanediol 236.68
    1,1-dichloroethane 1288.53
    2-methyl-1-pentanol 280.49
    methyl formate 725.94
    2-methyl-1-butanol 379.02
    n-decane 17.81
    butyronitrile 602.89
    3,7-dimethyl-1-octanol 159.02
    1-chlorooctane 103.19
    1-chlorotetradecane 46.48
    n-nonane 16.19
    undecane 14.24
    tert-butylcyclohexane 29.42
    cyclooctane 19.07
    cyclopentanol 364.42
    tetrahydropyran 995.32
    tert-amyl methyl ether 345.25
    2,5,8-trioxanonane 634.28
    1-hexene 127.41
    2-isopropoxyethanol 413.93
    2,2,2-trifluoroethanol 287.84
    methyl butyrate 481.05

    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%.