Valerenolic acid

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  • Identifiers

    CAS number
    81397-68-4

    Molecular formula
    C15H22O3

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

    Safety labels

  • Odor profile

    Fragrance
    Odorless 49.7%
    Woody 34.56%
    Spicy 28.1%
    Mint 24.78%
    Sweet 22.9%
    Dry 22.26%
    Cooling 21.0%
    Fresh 19.89%
    Balsamic 19.47%
    Warm 18.83%

     

    Flavor
    Bitter 52.73%
    Odorless 29.4%
    Minty 22.4%
    Leaves 21.14%
    Basil 20.89%
    Cedarleaf 20.67%
    Lovage 20.43%
    Fenugreek 19.74%
    Nitrile 19.63%
    Ethyl benzoate 19.57%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    8.18 (weak base)

    Molecular weight
    250.33 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    420°C

    Flash point

    • 196.3 ˚C est.

  • Synonyms

    • Valerenolic acid
    • (E)-3-(1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid
    • (2E)-3-(1-hydroxy-3,7-dimethyl-2,4,5,6,7,7a-hexahydro-1H-inden-4-yl)-2-methylprop-2-enoic acid
    • RefChem:933899
    • 81397-68-4
    • 3-(2,4,5,6,7,7a-Hexahydro-1-hydroxy-3,7-dimethyl-1H-inden-4-yl)-2-methyl-2-propenoic acid
    • CHEBI:174304
    • 2-Propenoic acid, 3-(2,4,5,6,7,7a-hexahydro-1-hydroxy-3,7-dimethyl-1H-inden-4-yl)-2-methyl-
    • 81397-68-4

  • Applications

    Valerenolic acid (CAS 81397-68-4) is a natural constituent of valerian root, and its applications are mainly in phytochemical research and quality control of valerian extracts. It may be used as an analytical reference standard and chemical marker for valerian extracts, supporting GC/LC analysis and compositional profiling. It can serve as a synthetic intermediate or building block in organic synthesis of valerian-related compounds. It is also evaluated in fragrance and cosmetic research for its odor characteristics, potentially as a fragrance note or fixative in exploratory formulations. Additionally, it may be employed as a reference or precursor in derivatization studies and in the preparation of derivatives for pharmacognosy-focused research, always subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 301.88
    methanol 617.86
    isopropanol 266.01
    water 1.31
    ethyl acetate 177.08
    n-propanol 259.51
    acetone 182.74
    n-butanol 188.4
    acetonitrile 85.95
    DMF 190.6
    toluene 62.27
    isobutanol 164.91
    1,4-dioxane 287.98
    methyl acetate 119.8
    THF 631.91
    2-butanone 161.03
    n-pentanol 92.96
    sec-butanol 123.97
    n-hexane 2.32
    ethylene glycol 70.69
    NMP 166.69
    cyclohexane 3.15
    DMSO 267.36
    n-butyl acetate 111.29
    n-octanol 33.57
    chloroform 131.84
    n-propyl acetate 71.42
    acetic acid 133.39
    dichloromethane 105.71
    cyclohexanone 186.37
    propylene glycol 90.29
    isopropyl acetate 132.15
    DMAc 184.72
    2-ethoxyethanol 199.54
    isopentanol 174.25
    n-heptane 1.39
    ethyl formate 73.67
    1,2-dichloroethane 93.89
    n-hexanol 131.53
    2-methoxyethanol 417.31
    isobutyl acetate 58.13
    tetrachloromethane 22.45
    n-pentyl acetate 65.6
    transcutol 535.9
    n-heptanol 57.85
    ethylbenzene 25.09
    MIBK 126.94
    2-propoxyethanol 302.56
    tert-butanol 278.81
    MTBE 150.22
    2-butoxyethanol 136.14
    propionic acid 100.44
    o-xylene 36.96
    formic acid 124.07
    diethyl ether 119.89
    m-xylene 60.6
    p-xylene 28.85
    chlorobenzene 56.0
    dimethyl carbonate 66.54
    n-octane 1.02
    formamide 175.63
    cyclopentanone 286.5
    2-pentanone 178.51
    anisole 65.54
    cyclopentyl methyl ether 192.7
    gamma-butyrolactone 289.83
    1-methoxy-2-propanol 347.08
    pyridine 128.47
    3-pentanone 86.79
    furfural 178.15
    n-dodecane 0.9
    diethylene glycol 259.78
    diisopropyl ether 34.9
    tert-amyl alcohol 145.19
    acetylacetone 161.11
    n-hexadecane 1.07
    acetophenone 64.2
    methyl propionate 128.08
    isopentyl acetate 113.53
    trichloroethylene 183.64
    n-nonanol 31.57
    cyclohexanol 105.12
    benzyl alcohol 84.7
    2-ethylhexanol 44.24
    isooctanol 45.97
    dipropyl ether 30.48
    1,2-dichlorobenzene 51.44
    ethyl lactate 50.81
    propylene carbonate 121.81
    n-methylformamide 213.6
    2-pentanol 112.25
    n-pentane 2.43
    1-propoxy-2-propanol 165.04
    1-methoxy-2-propyl acetate 159.59
    2-(2-methoxypropoxy) propanol 100.61
    mesitylene 30.83
    ε-caprolactone 168.0
    p-cymene 17.2
    epichlorohydrin 300.77
    1,1,1-trichloroethane 67.25
    2-aminoethanol 167.21
    morpholine-4-carbaldehyde 226.83
    sulfolane 234.45
    2,2,4-trimethylpentane 2.63
    2-methyltetrahydrofuran 272.17
    n-hexyl acetate 74.57
    isooctane 3.32
    2-(2-butoxyethoxy)ethanol 164.3
    sec-butyl acetate 59.43
    tert-butyl acetate 135.94
    decalin 3.0
    glycerin 152.26
    diglyme 241.37
    acrylic acid 83.72
    isopropyl myristate 22.87
    n-butyric acid 173.56
    acetyl acetate 69.56
    di(2-ethylhexyl) phthalate 35.38
    ethyl propionate 58.68
    nitromethane 196.15
    1,2-diethoxyethane 108.06
    benzonitrile 69.95
    trioctyl phosphate 25.6
    1-bromopropane 41.19
    gamma-valerolactone 326.75
    n-decanol 22.07
    triethyl phosphate 28.42
    4-methyl-2-pentanol 78.7
    propionitrile 85.0
    vinylene carbonate 100.1
    1,1,2-trichlorotrifluoroethane 179.53
    DMS 68.15
    cumene 19.58
    2-octanol 32.98
    2-hexanone 68.81
    octyl acetate 31.15
    limonene 19.86
    1,2-dimethoxyethane 200.35
    ethyl orthosilicate 28.18
    tributyl phosphate 27.14
    diacetone alcohol 186.08
    N,N-dimethylaniline 43.91
    acrylonitrile 99.57
    aniline 104.05
    1,3-propanediol 248.32
    bromobenzene 46.91
    dibromomethane 65.05
    1,1,2,2-tetrachloroethane 145.38
    2-methyl-cyclohexyl acetate 49.63
    tetrabutyl urea 36.11
    diisobutyl methanol 29.4
    2-phenylethanol 95.71
    styrene 25.22
    dioctyl adipate 33.29
    dimethyl sulfate 94.38
    ethyl butyrate 50.59
    methyl lactate 87.01
    butyl lactate 68.58
    diethyl carbonate 33.2
    propanediol butyl ether 123.13
    triethyl orthoformate 40.16
    p-tert-butyltoluene 18.14
    methyl 4-tert-butylbenzoate 69.35
    morpholine 372.3
    tert-butylamine 92.29
    n-dodecanol 14.88
    dimethoxymethane 285.99
    ethylene carbonate 91.61
    cyrene 97.7
    2-ethoxyethyl acetate 117.44
    2-ethylhexyl acetate 72.5
    1,2,4-trichlorobenzene 62.45
    4-methylpyridine 140.51
    dibutyl ether 22.24
    2,6-dimethyl-4-heptanol 29.4
    DEF 112.31
    dimethyl isosorbide 154.88
    tetrachloroethylene 101.71
    eugenol 82.87
    triacetin 68.31
    span 80 78.64
    1,4-butanediol 75.62
    1,1-dichloroethane 85.43
    2-methyl-1-pentanol 87.91
    methyl formate 141.68
    2-methyl-1-butanol 129.25
    n-decane 1.55
    butyronitrile 90.65
    3,7-dimethyl-1-octanol 37.32
    1-chlorooctane 11.21
    1-chlorotetradecane 3.83
    n-nonane 1.27
    undecane 1.15
    tert-butylcyclohexane 3.16
    cyclooctane 1.61
    cyclopentanol 136.8
    tetrahydropyran 208.56
    tert-amyl methyl ether 77.87
    2,5,8-trioxanonane 143.97
    1-hexene 12.39
    2-isopropoxyethanol 142.31
    2,2,2-trifluoroethanol 67.05
    methyl butyrate 70.2

    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