3'-Hydroxyisosafrole

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  • Identifiers

    CAS number
    58095-76-4

    Molecular formula
    C10H10O3

    SMILES
    C1OC2=C(O1)C=C(C=C2)/C=C/CO

    Safety labels

  • Odor profile

    Fragrance
    Sweet 83.28%
    Floral 71.97%
    Spicy 69.85%
    Balsamic 54.83%
    Vanilla 51.24%
    Cinnamon 51.1%
    Powdery 46.33%
    Warm 35.16%
    Aromatic 31.39%
    Clove 30.03%

     

    Flavor
    Sweet 66.21%
    Floral 53.2%
    Bitter 50.87%
    Spicy 42.82%
    Vanilla 39.7%
    Spice 36.22%
    Balsam 35.96%
    Woody 35.06%
    Powdery 33.72%
    Flower 32.77%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    7.23 (neutral)

    Molecular weight
    178.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    367°C

    Flash point

    • 153.34 ˚C est.

  • Synonyms

    • 3'-Hydroxyisosafrole
    • 2-Propen-1-ol, 3-(1,3-benzodioxol-5-yl)-
    • (E)-3-(1,3-benzodioxol-5-yl)prop-2-en-1-ol
    • RefChem:90436
    • trans-3,4-Methylenedioxycinnamyl alcohol
    • 58095-76-4
    • 3,4-Methylenedioxycinnamyl alcohol
    • 17581-86-1
    • 2-Propen-1-ol, 3-(3,4-(methylenedioxy)phenyl)-
    • (2E)-3-(2H-1,3-Benzodioxol-5-yl)prop-2-en-1-ol, E
    • (2E)-3-(1,3-dioxaindan-5-yl)prop-2-en-1-ol
    • Dioxymethylenecinnamyl alcohol
    • NSC 15657
    • AI3-20854
    • NSC-15657
    • 3-(3,4-(Methylenedioxy)phenyl)-2-propen-1-ol
    • F9X47L3FML
    • (E)-3-(benzo[d][1,3]dioxol-5-yl)prop-2-en-1-ol
    • CHEMBL488405
    • orb1992038
    • SCHEMBL2005021
    • HYDROXYISOSAFROLE, 3'-
    • (2E)-3-(2H-1,3-BENZODIOXOL-5-YL)PROP-2-EN-1-OL
    • AKOS006279009
    • FS-7731
    • EN300-1703928
    • trans-5-(3-hydroxyprop-1-en-1-yl)benzodioxolane
    • (2E)-3-(1,3-Benzodioxol-5-yl)-2-propen-1-ol
    • 3-(1,3-Benzodioxol-5-yl)-2-propen-1-ol, (2E)-
    • (2E)-3-(2H-1,3-Benzodioxol-5-yl)prop-2-en-1-ol,E
    • 2-Propen-1-ol, 3-(1,3-benzodioxol-5-yl)-, (2E)-
    • Z1198157830
    • 17581-86-1

  • Applications

    3'-Hydroxyisosafrole (CAS 58095-76-4) is an aromatic compound used primarily as a fragrance ingredient and as an intermediate for the synthesis of more complex aroma compounds. In cosmetics and personal care, it may serve as a fragrance component for perfumes, body care products, and related formulations, subject to local regulations. It can also function as a precursor in the synthesis of aroma compounds for flavor applications. In industrial manufacturing, it is used as an intermediate building block for aroma-related syntheses, and in household cleaning products as a fragrance additive to impart odor profiles.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 116.4
    methanol 149.53
    isopropanol 91.08
    water 2.11
    ethyl acetate 104.64
    n-propanol 88.31
    acetone 127.7
    n-butanol 68.81
    acetonitrile 121.86
    DMF 238.05
    toluene 16.73
    isobutanol 56.37
    1,4-dioxane 228.38
    methyl acetate 112.09
    THF 176.97
    2-butanone 84.18
    n-pentanol 59.29
    sec-butanol 69.26
    n-hexane 0.99
    ethylene glycol 202.61
    NMP 90.09
    cyclohexane 2.12
    DMSO 381.0
    n-butyl acetate 39.63
    n-octanol 25.87
    chloroform 93.88
    n-propyl acetate 56.45
    acetic acid 149.11
    dichloromethane 109.88
    cyclohexanone 65.89
    propylene glycol 160.46
    isopropyl acetate 53.96
    DMAc 207.45
    2-ethoxyethanol 243.57
    isopentanol 64.3
    n-heptane 2.5
    ethyl formate 58.01
    1,2-dichloroethane 87.58
    n-hexanol 44.95
    2-methoxyethanol 362.96
    isobutyl acetate 40.47
    tetrachloromethane 10.91
    n-pentyl acetate 25.22
    transcutol 474.11
    n-heptanol 23.98
    ethylbenzene 11.82
    MIBK 53.34
    2-propoxyethanol 134.94
    tert-butanol 160.79
    MTBE 65.41
    2-butoxyethanol 70.95
    propionic acid 88.25
    o-xylene 16.78
    formic acid 156.54
    diethyl ether 60.44
    m-xylene 17.72
    p-xylene 16.37
    chlorobenzene 28.3
    dimethyl carbonate 70.43
    n-octane 1.86
    formamide 266.26
    cyclopentanone 96.9
    2-pentanone 62.8
    anisole 60.29
    cyclopentyl methyl ether 56.48
    gamma-butyrolactone 117.34
    1-methoxy-2-propanol 231.58
    pyridine 85.35
    3-pentanone 46.24
    furfural 122.8
    n-dodecane 2.57
    diethylene glycol 238.33
    diisopropyl ether 18.46
    tert-amyl alcohol 92.09
    acetylacetone 106.39
    n-hexadecane 2.81
    acetophenone 55.01
    methyl propionate 86.85
    isopentyl acetate 42.2
    trichloroethylene 146.69
    n-nonanol 25.34
    cyclohexanol 47.58
    benzyl alcohol 61.36
    2-ethylhexanol 27.08
    isooctanol 23.24
    dipropyl ether 28.19
    1,2-dichlorobenzene 32.21
    ethyl lactate 56.42
    propylene carbonate 64.92
    n-methylformamide 155.15
    2-pentanol 50.54
    n-pentane 1.17
    1-propoxy-2-propanol 81.99
    1-methoxy-2-propyl acetate 73.97
    2-(2-methoxypropoxy) propanol 101.74
    mesitylene 13.1
    ε-caprolactone 65.66
    p-cymene 13.54
    epichlorohydrin 176.32
    1,1,1-trichloroethane 48.15
    2-aminoethanol 189.98
    morpholine-4-carbaldehyde 178.68
    sulfolane 140.22
    2,2,4-trimethylpentane 2.3
    2-methyltetrahydrofuran 84.09
    n-hexyl acetate 39.87
    isooctane 2.15
    2-(2-butoxyethoxy)ethanol 129.58
    sec-butyl acetate 40.4
    tert-butyl acetate 61.95
    decalin 2.82
    glycerin 276.88
    diglyme 222.74
    acrylic acid 95.96
    isopropyl myristate 22.65
    n-butyric acid 84.13
    acetyl acetate 59.14
    di(2-ethylhexyl) phthalate 27.82
    ethyl propionate 51.44
    nitromethane 268.67
    1,2-diethoxyethane 87.2
    benzonitrile 49.24
    trioctyl phosphate 20.34
    1-bromopropane 27.11
    gamma-valerolactone 135.34
    n-decanol 21.85
    triethyl phosphate 30.62
    4-methyl-2-pentanol 36.79
    propionitrile 75.25
    vinylene carbonate 65.05
    1,1,2-trichlorotrifluoroethane 165.34
    DMS 56.41
    cumene 11.82
    2-octanol 17.59
    2-hexanone 47.05
    octyl acetate 27.44
    limonene 16.5
    1,2-dimethoxyethane 211.86
    ethyl orthosilicate 28.73
    tributyl phosphate 24.55
    diacetone alcohol 111.47
    N,N-dimethylaniline 38.69
    acrylonitrile 105.38
    aniline 53.41
    1,3-propanediol 192.92
    bromobenzene 24.49
    dibromomethane 51.31
    1,1,2,2-tetrachloroethane 109.84
    2-methyl-cyclohexyl acetate 36.54
    tetrabutyl urea 33.93
    diisobutyl methanol 21.46
    2-phenylethanol 48.43
    styrene 15.37
    dioctyl adipate 35.86
    dimethyl sulfate 109.28
    ethyl butyrate 38.7
    methyl lactate 92.5
    butyl lactate 34.29
    diethyl carbonate 35.81
    propanediol butyl ether 79.03
    triethyl orthoformate 35.9
    p-tert-butyltoluene 13.49
    methyl 4-tert-butylbenzoate 51.98
    morpholine 234.62
    tert-butylamine 57.9
    n-dodecanol 18.96
    dimethoxymethane 197.21
    ethylene carbonate 55.81
    cyrene 80.05
    2-ethoxyethyl acetate 57.34
    2-ethylhexyl acetate 30.97
    1,2,4-trichlorobenzene 40.22
    4-methylpyridine 57.8
    dibutyl ether 27.74
    2,6-dimethyl-4-heptanol 21.46
    DEF 78.09
    dimethyl isosorbide 114.7
    tetrachloroethylene 68.69
    eugenol 63.98
    triacetin 60.5
    span 80 59.62
    1,4-butanediol 99.14
    1,1-dichloroethane 63.89
    2-methyl-1-pentanol 51.57
    methyl formate 109.14
    2-methyl-1-butanol 53.62
    n-decane 3.29
    butyronitrile 56.79
    3,7-dimethyl-1-octanol 32.27
    1-chlorooctane 13.36
    1-chlorotetradecane 8.02
    n-nonane 2.79
    undecane 2.85
    tert-butylcyclohexane 2.84
    cyclooctane 1.35
    cyclopentanol 53.92
    tetrahydropyran 83.07
    tert-amyl methyl ether 48.16
    2,5,8-trioxanonane 175.95
    1-hexene 5.9
    2-isopropoxyethanol 142.04
    2,2,2-trifluoroethanol 90.03
    methyl butyrate 58.34

    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