Acetylvalerenolic acid

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  • Identifiers

    CAS number
    81397-67-3

    Molecular formula
    C17H24O4

    SMILES
    CC1CCC(C2=C(CC(C12)OC(=O)C)C)/C=C(\C)/C(=O)O

    Safety labels

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Odorless 53.09%
    Woody 34.82%
    Fresh 25.93%
    Dry 23.87%
    Floral 22.3%
    Mint 21.85%
    Spicy 19.86%
    Balsamic 18.97%
    Cooling 18.47%
    Powdery 18.28%

     

    Flavor
    Bitter 37.56%
    Odorless 33.57%
    Leaves 20.1%
    Mild 19.99%
    Cuminseed 19.79%
    Heather 19.71%
    Broom 19.66%
    Ethyl benzoate 19.66%
    Fenugreek 19.46%
    Seedy 19.45%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    7.16 (neutral)

    Molecular weight
    292.4 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    395°C

    Flash point

    • 190.48 ˚C est.

  • Synonyms

    • Acetylvalerenolic acid
    • (E)-3-(1-acetyloxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid
    • (2E)-3-(1-(acetyloxy)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid
    • (2E)-3-[1-(acetyloxy)-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl]-2-methylprop-2-enoic acid
    • RefChem:109211
    • 81397-67-3
    • Acetoxyvalerenic acid - Valeriana officinalis (common valerian)
    • Acetoxyvalerensre
    • SCHEMBL29934289
    • CHEBI:172142
    • TS-10164
    • 2-Propenoic acid, 3-(1-(acetyloxy)-2,4,5,6,7,7a-hexahydro-3,7-dimethyl-1H-inden-4-yl)-2-methyl-
    • Acetylvalerenolic acid

  • Applications

    Acetylvalerenolic acid, CAS 81397-67-3 is viewed as a fragrance intermediate in the fragrance and flavor industry; it may be used as a scent component in cosmetics and personal care formulations; it serves as a building block in organic synthesis for pharmaceutical and agrochemical research; it can act as a precursor to valerene-type derivatives in industrial manufacturing; it may appear in cleaning and household product formulations as a fragrance ingredient, subject to regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 283.85
    methanol 538.85
    isopropanol 288.49
    water 0.75
    ethyl acetate 133.84
    n-propanol 257.13
    acetone 222.62
    n-butanol 224.81
    acetonitrile 85.99
    DMF 496.0
    toluene 94.71
    isobutanol 191.26
    1,4-dioxane 355.07
    methyl acetate 125.29
    THF 606.83
    2-butanone 191.74
    n-pentanol 143.2
    sec-butanol 191.72
    n-hexane 1.35
    ethylene glycol 51.59
    NMP 292.32
    cyclohexane 3.32
    DMSO 287.7
    n-butyl acetate 102.72
    n-octanol 35.48
    chloroform 308.57
    n-propyl acetate 84.43
    acetic acid 193.33
    dichloromethane 249.08
    cyclohexanone 236.87
    propylene glycol 116.29
    isopropyl acetate 102.56
    DMAc 345.83
    2-ethoxyethanol 215.28
    isopentanol 188.43
    n-heptane 0.63
    ethyl formate 74.45
    1,2-dichloroethane 135.02
    n-hexanol 121.4
    2-methoxyethanol 393.26
    isobutyl acetate 74.92
    tetrachloromethane 22.4
    n-pentyl acetate 71.18
    transcutol 486.48
    n-heptanol 50.74
    ethylbenzene 37.39
    MIBK 104.98
    2-propoxyethanol 282.39
    tert-butanol 260.47
    MTBE 92.4
    2-butoxyethanol 129.94
    propionic acid 121.5
    o-xylene 49.51
    formic acid 113.96
    diethyl ether 81.56
    m-xylene 66.51
    p-xylene 49.74
    chlorobenzene 88.26
    dimethyl carbonate 74.58
    n-octane 0.63
    formamide 149.09
    cyclopentanone 298.87
    2-pentanone 151.43
    anisole 94.64
    cyclopentyl methyl ether 152.22
    gamma-butyrolactone 309.33
    1-methoxy-2-propanol 337.08
    pyridine 210.99
    3-pentanone 88.15
    furfural 233.69
    n-dodecane 0.77
    diethylene glycol 236.34
    diisopropyl ether 20.5
    tert-amyl alcohol 156.47
    acetylacetone 160.06
    n-hexadecane 0.93
    acetophenone 97.31
    methyl propionate 122.82
    isopentyl acetate 109.76
    trichloroethylene 304.66
    n-nonanol 34.62
    cyclohexanol 143.17
    benzyl alcohol 141.61
    2-ethylhexanol 42.27
    isooctanol 43.37
    dipropyl ether 21.99
    1,2-dichlorobenzene 78.37
    ethyl lactate 62.48
    propylene carbonate 153.28
    n-methylformamide 210.28
    2-pentanol 123.98
    n-pentane 1.4
    1-propoxy-2-propanol 154.18
    1-methoxy-2-propyl acetate 137.54
    2-(2-methoxypropoxy) propanol 112.46
    mesitylene 30.24
    ε-caprolactone 211.77
    p-cymene 18.78
    epichlorohydrin 359.74
    1,1,1-trichloroethane 93.01
    2-aminoethanol 144.63
    morpholine-4-carbaldehyde 355.75
    sulfolane 272.38
    2,2,4-trimethylpentane 2.17
    2-methyltetrahydrofuran 274.24
    n-hexyl acetate 84.66
    isooctane 1.77
    2-(2-butoxyethoxy)ethanol 159.48
    sec-butyl acetate 68.92
    tert-butyl acetate 99.73
    decalin 3.3
    glycerin 153.47
    diglyme 233.12
    acrylic acid 106.43
    isopropyl myristate 28.29
    n-butyric acid 179.97
    acetyl acetate 82.65
    di(2-ethylhexyl) phthalate 49.63
    ethyl propionate 63.07
    nitromethane 206.65
    1,2-diethoxyethane 105.07
    benzonitrile 105.15
    trioctyl phosphate 30.51
    1-bromopropane 57.71
    gamma-valerolactone 397.37
    n-decanol 24.37
    triethyl phosphate 32.6
    4-methyl-2-pentanol 72.66
    propionitrile 86.52
    vinylene carbonate 139.22
    1,1,2-trichlorotrifluoroethane 213.4
    DMS 83.65
    cumene 25.05
    2-octanol 32.95
    2-hexanone 90.18
    octyl acetate 39.46
    limonene 21.25
    1,2-dimethoxyethane 237.68
    ethyl orthosilicate 31.77
    tributyl phosphate 34.89
    diacetone alcohol 157.15
    N,N-dimethylaniline 62.18
    acrylonitrile 111.45
    aniline 162.01
    1,3-propanediol 220.85
    bromobenzene 74.07
    dibromomethane 131.63
    1,1,2,2-tetrachloroethane 237.47
    2-methyl-cyclohexyl acetate 60.54
    tetrabutyl urea 46.04
    diisobutyl methanol 24.15
    2-phenylethanol 120.86
    styrene 42.71
    dioctyl adipate 46.86
    dimethyl sulfate 109.83
    ethyl butyrate 53.1
    methyl lactate 100.06
    butyl lactate 75.55
    diethyl carbonate 39.8
    propanediol butyl ether 134.8
    triethyl orthoformate 43.1
    p-tert-butyltoluene 17.52
    methyl 4-tert-butylbenzoate 83.08
    morpholine 469.22
    tert-butylamine 83.24
    n-dodecanol 16.46
    dimethoxymethane 292.02
    ethylene carbonate 119.23
    cyrene 135.91
    2-ethoxyethyl acetate 117.94
    2-ethylhexyl acetate 76.55
    1,2,4-trichlorobenzene 103.07
    4-methylpyridine 244.79
    dibutyl ether 21.88
    2,6-dimethyl-4-heptanol 24.15
    DEF 135.93
    dimethyl isosorbide 168.2
    tetrachloroethylene 139.48
    eugenol 102.7
    triacetin 88.15
    span 80 92.13
    1,4-butanediol 99.57
    1,1-dichloroethane 128.69
    2-methyl-1-pentanol 128.78
    methyl formate 136.77
    2-methyl-1-butanol 164.49
    n-decane 1.33
    butyronitrile 102.51
    3,7-dimethyl-1-octanol 40.36
    1-chlorooctane 11.1
    1-chlorotetradecane 4.09
    n-nonane 1.0
    undecane 0.99
    tert-butylcyclohexane 2.82
    cyclooctane 1.15
    cyclopentanol 168.85
    tetrahydropyran 233.12
    tert-amyl methyl ether 62.57
    2,5,8-trioxanonane 158.43
    1-hexene 11.82
    2-isopropoxyethanol 153.56
    2,2,2-trifluoroethanol 71.97
    methyl butyrate 82.58

    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