4-Methyloctanoic acid

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  • Identifiers

    CAS number
    54947-74-9

    Molecular formula
    C9H18O2

    SMILES
    CCCCC(C)CCC(=O)O

    Safety labels

    Corrosive
    Corrosive

  • Odor profile

    Fatty 86.7%
    Cheesy 74.45%
    Waxy 64.23%
    Dairy 62.48%
    Sour 54.32%
    Milky 51.11%
    Sweaty 49.03%
    Creamy 46.71%
    Oily 45.42%
    Meaty 34.22%

    Scent© AI

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    8.51 (weak base)

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    247°C

    Flash point est.
    110.99 ˚C

  • Synonyms

    • 4-Methyloctanoic acid
    • 54947-74-9
    • Octanoic acid, 4-methyl-
    • 4-Methylcaprylic acid
    • 4-methyl octanoic acid
    • 4-methyl-octanoic acid
    • (+/-)-4-Methyloctanoic acid
    • 4-Methyl-n-octanoic Acid
    • HIRCINOIC ACID
    • FEMA No. 3575
    • MFCD00051938
    • UNII-5545264N9R
    • EINECS 259-404-2
    • 5545264N9R
    • FEMA 3575
    • DTXSID70866453
    • 4-METHYLOCTANOIC ACID [FHFI]
    • 4-METHYLOCTANOIC ACID, (+/-)-
    • 4-Methyloctanoicacid
    • 4-methyloctanoate
    • 4-Methyl-octanoate
    • l-4-Methyloctanoic acid
    • (A+-)-4-methyloctanoate
    • SCHEMBL416333
    • DTXCID50814735
    • CHEBI:179879
    • BCP19094
    • LMFA01020244
    • AKOS006221865
    • CS-W010894
    • FM35589
    • HY-W010178
    • AS-15966
    • PD124106
    • SY032660
    • DB-016618
    • M2048
    • NS00059356
    • S6029
    • (+/-)-4-Methyloctanoic acid, >=98%, FG
    • 4-Methyloctanoic Acid; 4-Methylcaprylic Acid;
    • D83868
    • EN300-248210
    • Q27261272
    • Z1203162093
    • 259-404-2

  • Applications

    (±)-4-Methyloctanoic acid (CAS 54947-74-9) is a rare branched-chain fatty acid employed by flavor, pharmaceutical and biochemical laboratories as a GC-MS/GC-O reference for the characteristic “goaty” odour of goat milk, cheese and mutton, as a precursor for fragrant esters in food and cosmetic formulations, as an intermediate in the synthesis of antibacterial and antifungal derivatives bearing a fatty-acid motif, as a model substrate in lipid-oxidation and microbiological activity studies, as a benchmark compound for enantioselective separation and catalytic methodology development, and as a semiochemical lure in entomological traps for agricultural pest management.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1860.61
    methanol 2349.51
    isopropanol 1528.16
    water 0.75
    ethyl acetate 766.92
    n-propanol 1348.97
    acetone 1572.27
    n-butanol 1096.16
    acetonitrile 390.26
    DMF 1548.39
    toluene 160.76
    isobutanol 1104.6
    1,4-dioxane 780.62
    methyl acetate 558.73
    THF 2359.56
    2-butanone 1027.75
    n-pentanol 903.65
    sec-butanol 1074.47
    n-hexane 151.47
    ethylene glycol 427.33
    NMP 1111.78
    cyclohexane 52.29
    DMSO 2095.8
    n-butyl acetate 883.11
    n-octanol 340.94
    chloroform 461.15
    n-propyl acetate 579.83
    acetic acid 779.27
    dichloromethane 384.26
    cyclohexanone 1308.15
    propylene glycol 781.87
    isopropyl acetate 657.64
    DMAc 853.23
    2-ethoxyethanol 967.35
    isopentanol 1126.7
    n-heptane 44.79
    ethyl formate 417.11
    1,2-dichloroethane 439.17
    n-hexanol 1208.16
    2-methoxyethanol 1622.86
    isobutyl acetate 437.57
    tetrachloromethane 123.75
    n-pentyl acetate 361.92
    transcutol 2194.22
    n-heptanol 389.12
    ethylbenzene 143.15
    MIBK 743.25
    2-propoxyethanol 1474.78
    tert-butanol 2120.15
    MTBE 1176.99
    2-butoxyethanol 670.33
    propionic acid 773.68
    o-xylene 142.13
    formic acid 294.44
    diethyl ether 477.41
    m-xylene 203.79
    p-xylene 178.99
    chlorobenzene 222.78
    dimethyl carbonate 153.61
    n-octane 18.63
    formamide 360.28
    cyclopentanone 1868.82
    2-pentanone 1036.55
    anisole 358.89
    cyclopentyl methyl ether 1036.43
    gamma-butyrolactone 1528.51
    1-methoxy-2-propanol 1535.84
    pyridine 472.89
    3-pentanone 461.63
    furfural 834.79
    n-dodecane 13.14
    diethylene glycol 913.76
    diisopropyl ether 256.15
    tert-amyl alcohol 1493.9
    acetylacetone 903.84
    n-hexadecane 15.15
    acetophenone 318.0
    methyl propionate 550.94
    isopentyl acetate 841.57
    trichloroethylene 754.59
    n-nonanol 279.66
    cyclohexanol 804.85
    benzyl alcohol 369.92
    2-ethylhexanol 566.55
    isooctanol 344.47
    dipropyl ether 394.93
    1,2-dichlorobenzene 224.62
    ethyl lactate 260.95
    propylene carbonate 670.07
    n-methylformamide 846.38
    2-pentanol 766.24
    n-pentane 49.68
    1-propoxy-2-propanol 1105.54
    1-methoxy-2-propyl acetate 766.84
    2-(2-methoxypropoxy) propanol 515.9
    mesitylene 143.05
    ε-caprolactone 926.69
    p-cymene 103.96
    epichlorohydrin 1334.55
    1,1,1-trichloroethane 457.28
    2-aminoethanol 997.36
    morpholine-4-carbaldehyde 961.45
    sulfolane 1854.15
    2,2,4-trimethylpentane 48.69
    2-methyltetrahydrofuran 1637.56
    n-hexyl acetate 542.14
    isooctane 54.87
    2-(2-butoxyethoxy)ethanol 829.17
    sec-butyl acetate 436.98
    tert-butyl acetate 864.6
    decalin 57.98
    glycerin 735.4
    diglyme 1080.52
    acrylic acid 485.33
    isopropyl myristate 172.11
    n-butyric acid 1245.34
    acetyl acetate 321.03
    di(2-ethylhexyl) phthalate 179.49
    ethyl propionate 418.62
    nitromethane 891.93
    1,2-diethoxyethane 579.57
    benzonitrile 358.6
    trioctyl phosphate 156.73
    1-bromopropane 263.09
    gamma-valerolactone 1638.58
    n-decanol 205.91
    triethyl phosphate 142.83
    4-methyl-2-pentanol 536.21
    propionitrile 462.55
    vinylene carbonate 437.43
    1,1,2-trichlorotrifluoroethane 794.68
    DMS 267.48
    cumene 129.72
    2-octanol 269.86
    2-hexanone 782.38
    octyl acetate 233.42
    limonene 187.0
    1,2-dimethoxyethane 1176.03
    ethyl orthosilicate 158.03
    tributyl phosphate 189.82
    diacetone alcohol 1185.82
    N,N-dimethylaniline 251.74
    acrylonitrile 480.84
    aniline 365.56
    1,3-propanediol 1120.23
    bromobenzene 202.71
    dibromomethane 298.79
    1,1,2,2-tetrachloroethane 718.94
    2-methyl-cyclohexyl acetate 337.29
    tetrabutyl urea 234.21
    diisobutyl methanol 277.88
    2-phenylethanol 454.84
    styrene 150.84
    dioctyl adipate 248.62
    dimethyl sulfate 300.81
    ethyl butyrate 430.12
    methyl lactate 384.76
    butyl lactate 369.11
    diethyl carbonate 198.47
    propanediol butyl ether 747.66
    triethyl orthoformate 262.12
    p-tert-butyltoluene 115.38
    methyl 4-tert-butylbenzoate 340.21
    morpholine 1249.65
    tert-butylamine 1096.38
    n-dodecanol 145.74
    dimethoxymethane 757.23
    ethylene carbonate 397.29
    cyrene 400.26
    2-ethoxyethyl acetate 432.77
    2-ethylhexyl acetate 549.25
    1,2,4-trichlorobenzene 266.79
    4-methylpyridine 579.14
    dibutyl ether 280.85
    2,6-dimethyl-4-heptanol 277.88
    DEF 789.79
    dimethyl isosorbide 741.93
    tetrachloroethylene 478.63
    eugenol 362.68
    triacetin 350.54
    span 80 494.68
    1,4-butanediol 512.11
    1,1-dichloroethane 484.28
    2-methyl-1-pentanol 817.64
    methyl formate 430.27
    2-methyl-1-butanol 945.73
    n-decane 24.36
    butyronitrile 629.6
    3,7-dimethyl-1-octanol 386.91
    1-chlorooctane 141.1
    1-chlorotetradecane 43.78
    n-nonane 24.66
    undecane 17.53
    tert-butylcyclohexane 81.35
    cyclooctane 21.01
    cyclopentanol 1187.13
    tetrahydropyran 991.12
    tert-amyl methyl ether 682.56
    2,5,8-trioxanonane 698.45
    1-hexene 477.72
    2-isopropoxyethanol 793.15
    2,2,2-trifluoroethanol 207.01
    methyl butyrate 653.37

    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