Butanoic acid, 3-methyl-, (4-hydroxyphenyl)methyl ester

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  • Identifiers

    CAS number
    68922-04-3

    Molecular formula
    C12H16O3

    SMILES
    CC(C)CC(=O)OCC1=CC=C(C=C1)O

  • Odor profile

    Fragrance
    Fruity 81.74%
    Sweet 69.61%
    Herbal 46.92%
    Spicy 39.21%
    Balsamic 39.21%
    Phenolic 34.15%
    Animal 33.03%
    Berry 32.79%
    Floral 28.95%
    Vanilla 28.0%

     

    Flavor
    Sweet 68.31%
    Fruity 67.29%
    Herbal 46.85%
    Floral 44.34%
    Bitter 35.59%
    Grape 35.29%
    Berry 33.42%
    Balsam 31.59%
    Powdery 30.2%
    Tobacco 28.2%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.9

    pKa est.
    9.37 (weak base)

    Molecular weight
    208.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    321°C

    Flash point

    • 143.77 ˚C est.

  • Synonyms

    • (4-Hydroxyphenyl)methyl isovalerate
    • 68922-04-3
    • (4-hydroxyphenyl)methyl 3-methylbutanoate
    • Butanoic acid, 3-methyl-, (4-hydroxyphenyl)methyl ester
    • DTXSID9071846
    • FGBFWOSPOHGFLM-UHFFFAOYSA-N

  • Applications

    Butanoic acid, 3-methyl-, (4-hydroxyphenyl)methyl ester (CAS 68922-04-3) is primarily used as a fragrance ingredient and fixative in perfumery, often incorporated into cosmetics and personal care formulations to impart a floral or balsamic note and to help extend scent. It may also be used in household fragrance products such as air fresheners and cleaners. In industrial manufacturing, it can serve as an intermediate for the synthesis of other fragrance materials. It may also be evaluated for use in flavor formulations, depending on regulatory and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1332.01
    methanol 1776.02
    isopropanol 927.0
    water 1.05
    ethyl acetate 501.02
    n-propanol 686.13
    acetone 1240.84
    n-butanol 500.47
    acetonitrile 598.06
    DMF 926.15
    toluene 37.76
    isobutanol 407.05
    1,4-dioxane 785.4
    methyl acetate 502.61
    THF 1106.51
    2-butanone 613.25
    n-pentanol 325.25
    sec-butanol 502.86
    n-hexane 5.37
    ethylene glycol 222.32
    NMP 367.23
    cyclohexane 5.31
    DMSO 1236.37
    n-butyl acetate 261.78
    n-octanol 119.95
    chloroform 419.42
    n-propyl acetate 251.58
    acetic acid 1115.99
    dichloromethane 306.93
    cyclohexanone 436.26
    propylene glycol 524.14
    isopropyl acetate 288.65
    DMAc 647.81
    2-ethoxyethanol 542.65
    isopentanol 366.21
    n-heptane 3.5
    ethyl formate 264.42
    1,2-dichloroethane 275.75
    n-hexanol 278.44
    2-methoxyethanol 1167.96
    isobutyl acetate 169.24
    tetrachloromethane 18.74
    n-pentyl acetate 118.54
    transcutol 1507.04
    n-heptanol 115.31
    ethylbenzene 38.23
    MIBK 253.72
    2-propoxyethanol 549.47
    tert-butanol 1004.1
    MTBE 406.61
    2-butoxyethanol 247.59
    propionic acid 486.8
    o-xylene 36.11
    formic acid 319.84
    diethyl ether 283.6
    m-xylene 45.16
    p-xylene 60.35
    chlorobenzene 96.86
    dimethyl carbonate 137.73
    n-octane 3.16
    formamide 509.02
    cyclopentanone 591.06
    2-pentanone 413.53
    anisole 183.16
    cyclopentyl methyl ether 225.26
    gamma-butyrolactone 615.27
    1-methoxy-2-propanol 846.79
    pyridine 259.21
    3-pentanone 206.81
    furfural 421.45
    n-dodecane 5.42
    diethylene glycol 525.77
    diisopropyl ether 65.53
    tert-amyl alcohol 557.88
    acetylacetone 496.69
    n-hexadecane 5.88
    acetophenone 161.48
    methyl propionate 310.1
    isopentyl acetate 247.27
    trichloroethylene 513.74
    n-nonanol 105.16
    cyclohexanol 237.83
    benzyl alcohol 181.57
    2-ethylhexanol 113.71
    isooctanol 94.85
    dipropyl ether 88.72
    1,2-dichlorobenzene 101.82
    ethyl lactate 154.3
    propylene carbonate 332.9
    n-methylformamide 466.66
    2-pentanol 313.99
    n-pentane 3.42
    1-propoxy-2-propanol 357.74
    1-methoxy-2-propyl acetate 305.0
    2-(2-methoxypropoxy) propanol 267.27
    mesitylene 32.71
    ε-caprolactone 358.56
    p-cymene 31.49
    epichlorohydrin 691.03
    1,1,1-trichloroethane 185.57
    2-aminoethanol 505.33
    morpholine-4-carbaldehyde 546.55
    sulfolane 587.33
    2,2,4-trimethylpentane 6.85
    2-methyltetrahydrofuran 494.82
    n-hexyl acetate 199.13
    isooctane 7.05
    2-(2-butoxyethoxy)ethanol 406.12
    sec-butyl acetate 168.98
    tert-butyl acetate 310.52
    decalin 7.41
    glycerin 489.99
    diglyme 609.42
    acrylic acid 350.93
    isopropyl myristate 80.41
    n-butyric acid 605.34
    acetyl acetate 263.4
    di(2-ethylhexyl) phthalate 85.46
    ethyl propionate 198.45
    nitromethane 1314.17
    1,2-diethoxyethane 287.97
    benzonitrile 170.19
    trioctyl phosphate 62.39
    1-bromopropane 105.71
    gamma-valerolactone 692.5
    n-decanol 81.39
    triethyl phosphate 74.13
    4-methyl-2-pentanol 172.47
    propionitrile 309.42
    vinylene carbonate 275.01
    1,1,2-trichlorotrifluoroethane 444.61
    DMS 177.65
    cumene 34.95
    2-octanol 83.05
    2-hexanone 276.05
    octyl acetate 105.94
    limonene 46.57
    1,2-dimethoxyethane 706.54
    ethyl orthosilicate 70.95
    tributyl phosphate 83.81
    diacetone alcohol 492.82
    N,N-dimethylaniline 100.85
    acrylonitrile 362.07
    aniline 128.73
    1,3-propanediol 708.03
    bromobenzene 76.39
    dibromomethane 165.08
    1,1,2,2-tetrachloroethane 459.92
    2-methyl-cyclohexyl acetate 133.22
    tetrabutyl urea 98.67
    diisobutyl methanol 73.98
    2-phenylethanol 174.91
    styrene 49.61
    dioctyl adipate 127.76
    dimethyl sulfate 198.43
    ethyl butyrate 153.23
    methyl lactate 244.79
    butyl lactate 137.96
    diethyl carbonate 108.14
    propanediol butyl ether 321.22
    triethyl orthoformate 105.95
    p-tert-butyltoluene 34.2
    methyl 4-tert-butylbenzoate 162.44
    morpholine 966.36
    tert-butylamine 332.32
    n-dodecanol 62.68
    dimethoxymethane 504.72
    ethylene carbonate 234.05
    cyrene 206.57
    2-ethoxyethyl acetate 200.61
    2-ethylhexyl acetate 154.7
    1,2,4-trichlorobenzene 130.16
    4-methylpyridine 245.51
    dibutyl ether 102.95
    2,6-dimethyl-4-heptanol 73.98
    DEF 294.9
    dimethyl isosorbide 338.9
    tetrachloroethylene 199.61
    eugenol 181.15
    triacetin 215.99
    span 80 223.87
    1,4-butanediol 230.91
    1,1-dichloroethane 294.6
    2-methyl-1-pentanol 244.68
    methyl formate 352.16
    2-methyl-1-butanol 294.94
    n-decane 7.31
    butyronitrile 307.89
    3,7-dimethyl-1-octanol 120.94
    1-chlorooctane 45.83
    1-chlorotetradecane 20.78
    n-nonane 6.02
    undecane 6.21
    tert-butylcyclohexane 10.0
    cyclooctane 1.9
    cyclopentanol 309.05
    tetrahydropyran 477.84
    tert-amyl methyl ether 208.34
    2,5,8-trioxanonane 445.91
    1-hexene 46.79
    2-isopropoxyethanol 348.95
    2,2,2-trifluoroethanol 204.34
    methyl butyrate 267.8

    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