3-Methyloctanoic acid

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  • Identifiers

    CAS number
    6061-10-5

    Molecular formula
    C9H18O2

    SMILES
    CCCCCC(C)CC(=O)O

    Safety labels

  • Odor profile

    Fragrance
    Fatty 81.45%
    Cheesy 70.8%
    Waxy 67.25%
    Fruity 65.02%
    Green 60.68%
    Dairy 60.36%
    Oily 49.28%
    Sour 49.21%
    Sweaty 46.84%
    Creamy 42.75%

     

    Flavor
    Fatty 57.86%
    Green 52.54%
    Cheese 47.74%
    Waxy 44.38%
    Oily 43.47%
    Fruity 40.99%
    Sour 30.78%
    Sweat 30.75%
    Fat 30.51%
    Rancid 30.41%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    8.06 (weak base)

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    242°C

    Flash point

    • 112.33 ˚C est.

  • Synonyms

    • 3-Methyloctanoic acid
    • 6061-10-5
    • DTXSID60976050
    • RefChem:1068318
    • DTXCID601403431
    • 3-methyl-octanoic acid
    • 3-methyl octanoic acid
    • 3-METHYLOCTANOICACID
    • SCHEMBL544052
    • SCHEMBL7497832
    • SCHEMBL7780083
    • SCHEMBL7787766
    • SCHEMBL11514252
    • CHEBI:179891
    • YKSWLQPMYFCNBG-UHFFFAOYSA-N
    • LMFA01020243
    • MFCD00154315
    • AKOS006271600
    • DB-304688
    • CS-0264558
    • EN300-93214
    • A1-03491
    • Z1198151370
    • 6061-10-5

  • Applications

    3-Methyloctanoic acid (CAS 6061-10-5) is a branched C9 fatty acid that serves as a versatile building block in several industries. In perfumery and flavor-related work, it is commonly used as a precursor to branched esters that contribute to fragrance notes or fruity profiles. In cosmetics and personal care, it provides a fatty acid backbone for ester derivatives used in emollients and surfactants, or acts as a feedstock for fragrance-containing formulations. In household cleaning products, it can be used as a raw material or intermediate for surfactant or solvent components. In industrial manufacturing and polymer chemistry, it is employed as a precursor to specialty plasticizers and lubricant additives, and as a feedstock for ester-based modifiers in coatings and inks. It may also be used as a lubricant base or additive in formulated lubricants. Applications are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3880.09
    methanol 5474.01
    isopropanol 2965.07
    water 1.16
    ethyl acetate 1100.64
    n-propanol 2613.35
    acetone 2739.03
    n-butanol 2231.69
    acetonitrile 812.39
    DMF 2279.02
    toluene 190.61
    isobutanol 1983.22
    1,4-dioxane 1591.47
    methyl acetate 690.59
    THF 3997.5
    2-butanone 1201.58
    n-pentanol 1555.97
    sec-butanol 1760.16
    n-hexane 315.17
    ethylene glycol 668.15
    NMP 1783.74
    cyclohexane 170.12
    DMSO 3435.34
    n-butyl acetate 1216.91
    n-octanol 520.41
    chloroform 861.07
    n-propyl acetate 816.1
    acetic acid 1863.94
    dichloromethane 678.77
    cyclohexanone 2211.0
    propylene glycol 1168.44
    isopropyl acetate 871.87
    DMAc 858.98
    2-ethoxyethanol 1241.98
    isopentanol 1896.05
    n-heptane 108.17
    ethyl formate 672.96
    1,2-dichloroethane 688.15
    n-hexanol 1986.64
    2-methoxyethanol 2721.29
    isobutyl acetate 529.82
    tetrachloromethane 168.15
    n-pentyl acetate 508.3
    transcutol 2931.11
    n-heptanol 605.17
    ethylbenzene 151.43
    MIBK 943.35
    2-propoxyethanol 2204.88
    tert-butanol 3474.75
    MTBE 1394.52
    2-butoxyethanol 902.51
    propionic acid 1310.66
    o-xylene 162.6
    formic acid 600.89
    diethyl ether 888.96
    m-xylene 241.47
    p-xylene 205.67
    chlorobenzene 321.43
    dimethyl carbonate 196.16
    n-octane 33.46
    formamide 669.35
    cyclopentanone 2544.43
    2-pentanone 1381.89
    anisole 392.72
    cyclopentyl methyl ether 1720.69
    gamma-butyrolactone 2481.39
    1-methoxy-2-propanol 2163.09
    pyridine 755.0
    3-pentanone 617.51
    furfural 1248.29
    n-dodecane 20.68
    diethylene glycol 1245.06
    diisopropyl ether 378.31
    tert-amyl alcohol 1963.07
    acetylacetone 1187.62
    n-hexadecane 24.02
    acetophenone 357.73
    methyl propionate 737.34
    isopentyl acetate 1041.31
    trichloroethylene 1131.94
    n-nonanol 409.98
    cyclohexanol 1644.13
    benzyl alcohol 442.39
    2-ethylhexanol 856.57
    isooctanol 475.49
    dipropyl ether 729.58
    1,2-dichlorobenzene 310.04
    ethyl lactate 313.05
    propylene carbonate 1002.32
    n-methylformamide 1424.89
    2-pentanol 1405.43
    n-pentane 132.06
    1-propoxy-2-propanol 1676.77
    1-methoxy-2-propyl acetate 979.34
    2-(2-methoxypropoxy) propanol 613.52
    mesitylene 186.48
    ε-caprolactone 1479.98
    p-cymene 135.05
    epichlorohydrin 1976.74
    1,1,1-trichloroethane 616.13
    2-aminoethanol 1665.25
    morpholine-4-carbaldehyde 1458.79
    sulfolane 2724.35
    2,2,4-trimethylpentane 72.05
    2-methyltetrahydrofuran 2598.02
    n-hexyl acetate 778.66
    isooctane 81.4
    2-(2-butoxyethoxy)ethanol 1028.82
    sec-butyl acetate 525.03
    tert-butyl acetate 1019.58
    decalin 89.68
    glycerin 1046.13
    diglyme 1481.86
    acrylic acid 819.56
    isopropyl myristate 241.54
    n-butyric acid 2285.75
    acetyl acetate 437.6
    di(2-ethylhexyl) phthalate 238.48
    ethyl propionate 542.78
    nitromethane 1758.46
    1,2-diethoxyethane 843.73
    benzonitrile 495.91
    trioctyl phosphate 212.67
    1-bromopropane 450.74
    gamma-valerolactone 2604.51
    n-decanol 297.37
    triethyl phosphate 183.79
    4-methyl-2-pentanol 807.32
    propionitrile 778.9
    vinylene carbonate 667.08
    1,1,2-trichlorotrifluoroethane 1167.89
    DMS 321.7
    cumene 141.48
    2-octanol 396.05
    2-hexanone 989.84
    octyl acetate 329.01
    limonene 293.61
    1,2-dimethoxyethane 1704.78
    ethyl orthosilicate 199.42
    tributyl phosphate 252.77
    diacetone alcohol 1429.06
    N,N-dimethylaniline 274.37
    acrylonitrile 778.28
    aniline 505.61
    1,3-propanediol 1995.67
    bromobenzene 279.78
    dibromomethane 531.69
    1,1,2,2-tetrachloroethane 1066.0
    2-methyl-cyclohexyl acetate 463.61
    tetrabutyl urea 306.77
    diisobutyl methanol 402.28
    2-phenylethanol 581.57
    styrene 175.28
    dioctyl adipate 331.17
    dimethyl sulfate 348.67
    ethyl butyrate 591.63
    methyl lactate 476.49
    butyl lactate 494.22
    diethyl carbonate 265.15
    propanediol butyl ether 954.94
    triethyl orthoformate 364.86
    p-tert-butyltoluene 148.01
    methyl 4-tert-butylbenzoate 405.05
    morpholine 2542.86
    tert-butylamine 1807.04
    n-dodecanol 210.85
    dimethoxymethane 1151.56
    ethylene carbonate 651.48
    cyrene 492.59
    2-ethoxyethyl acetate 555.38
    2-ethylhexyl acetate 680.75
    1,2,4-trichlorobenzene 364.57
    4-methylpyridine 851.2
    dibutyl ether 476.36
    2,6-dimethyl-4-heptanol 402.28
    DEF 1170.72
    dimethyl isosorbide 948.56
    tetrachloroethylene 731.46
    eugenol 430.35
    triacetin 453.52
    span 80 683.46
    1,4-butanediol 718.31
    1,1-dichloroethane 723.7
    2-methyl-1-pentanol 1131.68
    methyl formate 719.28
    2-methyl-1-butanol 1471.28
    n-decane 40.14
    butyronitrile 1142.03
    3,7-dimethyl-1-octanol 542.92
    1-chlorooctane 219.24
    1-chlorotetradecane 65.18
    n-nonane 42.64
    undecane 27.87
    tert-butylcyclohexane 110.14
    cyclooctane 53.76
    cyclopentanol 2196.83
    tetrahydropyran 2111.2
    tert-amyl methyl ether 824.95
    2,5,8-trioxanonane 912.06
    1-hexene 817.72
    2-isopropoxyethanol 906.86
    2,2,2-trifluoroethanol 354.76
    methyl butyrate 877.09

    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