6-Methyloctanoic acid

Overview IFRA Request a quote

  • Identifiers

    CAS number
    504-99-4

    Molecular formula
    C9H18O2

    SMILES
    CCC(C)CCCCC(=O)O

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fatty 84.59%
    Cheesy 66.35%
    Waxy 62.41%
    Dairy 56.1%
    Sour 50.13%
    Milky 47.89%
    Sweaty 43.96%
    Creamy 43.3%
    Oily 42.29%
    Meaty 30.38%

     

    Flavor
    Fatty 62.57%
    Cheese 52.68%
    Waxy 51.69%
    Oily 43.82%
    Green 40.46%
    Rancid 36.25%
    Sweat 35.33%
    Sour 35.19%
    Fat 34.2%
    Cheesy 32.88%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.0

    pKa est.
    8.42 (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

    • 113.39 ˚C est.

  • Synonyms

    • 6-methyloctanoic acid
    • 504-99-4
    • DTXSID00964658
    • RefChem:544010
    • DTXCID80984596
    • 824-940-3
    • 6-methyl caprylic acid
    • Anteisononanoic acid
    • 6-methyl-octanoic acid
    • 6-METHYLCAPRYLIC ACID
    • Octanoic acid, 6-methyl-
    • 6-METHYLOCTANOICACID
    • 6-methyl-Octanoic acid; (+/-)-6-Methyloctanoic acid; 6-Methylcaprylic acid; Anteisononanoic acid; ai-Nonanoic acid
    • SCHEMBL50062
    • SCHEMBL50063
    • SCHEMBL5855279
    • SCHEMBL17392765
    • CHEBI:165369
    • GPOPHQSTNHUENT-UHFFFAOYSA-N
    • XDA74911
    • LMFA01020002
    • MFCD02258713
    • AKOS006276314
    • EBC-618231
    • BS-53363
    • DB-242833
    • E78519
    • EN300-100574
    • Z1198160151
    • 504-99-4

  • Applications

    6-Methyloctanoic acid (CAS 504-99-4) is a branched C9 fatty acid that is typically used as a chemical intermediate and feedstock for downstream synthesis. In perfumery and fragrance applications, it may be converted to branched esters and fragrance notes; in cosmetics and personal care, its esters can serve as emollients or conditioning agents; in industrial manufacturing, it can act as a building block for alkyd resins, lubricants, and specialty polymers; its salts or derivatives may function as surfactants or emulsifiers in cleaning formulations; and it may be considered as a raw material for coatings, inks, or polymer formulations, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 973.43
    methanol 1334.77
    isopropanol 622.83
    water 1.12
    ethyl acetate 502.44
    n-propanol 722.76
    acetone 844.76
    n-butanol 605.22
    acetonitrile 206.11
    DMF 899.4
    toluene 115.39
    isobutanol 591.02
    1,4-dioxane 462.71
    methyl acetate 348.49
    THF 1524.52
    2-butanone 595.93
    n-pentanol 565.05
    sec-butanol 517.41
    n-hexane 142.22
    ethylene glycol 277.24
    NMP 1244.1
    cyclohexane 45.79
    DMSO 2054.99
    n-butyl acetate 701.91
    n-octanol 227.88
    chloroform 355.04
    n-propyl acetate 485.64
    acetic acid 680.25
    dichloromethane 273.68
    cyclohexanone 962.92
    propylene glycol 462.54
    isopropyl acetate 463.44
    DMAc 724.39
    2-ethoxyethanol 730.38
    isopentanol 671.65
    n-heptane 33.31
    ethyl formate 289.68
    1,2-dichloroethane 365.35
    n-hexanol 763.19
    2-methoxyethanol 1100.27
    isobutyl acetate 344.22
    tetrachloromethane 124.52
    n-pentyl acetate 311.24
    transcutol 2583.51
    n-heptanol 271.08
    ethylbenzene 107.37
    MIBK 543.25
    2-propoxyethanol 1058.68
    tert-butanol 1172.89
    MTBE 720.82
    2-butoxyethanol 540.5
    propionic acid 608.77
    o-xylene 119.48
    formic acid 347.44
    diethyl ether 333.71
    m-xylene 154.79
    p-xylene 142.99
    chlorobenzene 179.33
    dimethyl carbonate 145.79
    n-octane 13.16
    formamide 465.63
    cyclopentanone 1474.86
    2-pentanone 671.92
    anisole 277.82
    cyclopentyl methyl ether 875.94
    gamma-butyrolactone 1377.54
    1-methoxy-2-propanol 1002.44
    pyridine 343.34
    3-pentanone 367.63
    furfural 806.01
    n-dodecane 7.58
    diethylene glycol 695.07
    diisopropyl ether 203.95
    tert-amyl alcohol 969.89
    acetylacetone 699.59
    n-hexadecane 8.86
    acetophenone 285.03
    methyl propionate 423.51
    isopentyl acetate 668.79
    trichloroethylene 666.1
    n-nonanol 195.47
    cyclohexanol 546.15
    benzyl alcohol 292.1
    2-ethylhexanol 387.97
    isooctanol 243.7
    dipropyl ether 290.87
    1,2-dichlorobenzene 212.62
    ethyl lactate 228.14
    propylene carbonate 597.06
    n-methylformamide 642.03
    2-pentanol 454.25
    n-pentane 40.74
    1-propoxy-2-propanol 812.37
    1-methoxy-2-propyl acetate 680.75
    2-(2-methoxypropoxy) propanol 498.48
    mesitylene 124.89
    ε-caprolactone 827.3
    p-cymene 87.93
    epichlorohydrin 1033.32
    1,1,1-trichloroethane 381.11
    2-aminoethanol 659.63
    morpholine-4-carbaldehyde 881.79
    sulfolane 2118.35
    2,2,4-trimethylpentane 45.08
    2-methyltetrahydrofuran 1155.18
    n-hexyl acetate 475.56
    isooctane 44.18
    2-(2-butoxyethoxy)ethanol 797.82
    sec-butyl acetate 363.32
    tert-butyl acetate 730.08
    decalin 51.67
    glycerin 539.14
    diglyme 1036.61
    acrylic acid 432.93
    isopropyl myristate 140.51
    n-butyric acid 871.15
    acetyl acetate 242.79
    di(2-ethylhexyl) phthalate 163.27
    ethyl propionate 361.31
    nitromethane 828.23
    1,2-diethoxyethane 504.95
    benzonitrile 263.92
    trioctyl phosphate 133.73
    1-bromopropane 176.31
    gamma-valerolactone 1327.98
    n-decanol 143.48
    triethyl phosphate 146.85
    4-methyl-2-pentanol 352.73
    propionitrile 256.21
    vinylene carbonate 392.63
    1,1,2-trichlorotrifluoroethane 839.7
    DMS 275.44
    cumene 104.75
    2-octanol 180.08
    2-hexanone 604.79
    octyl acetate 192.92
    limonene 151.46
    1,2-dimethoxyethane 836.12
    ethyl orthosilicate 159.36
    tributyl phosphate 181.73
    diacetone alcohol 986.78
    N,N-dimethylaniline 218.24
    acrylonitrile 294.04
    aniline 297.31
    1,3-propanediol 762.41
    bromobenzene 163.77
    dibromomethane 207.14
    1,1,2,2-tetrachloroethane 674.49
    2-methyl-cyclohexyl acetate 311.38
    tetrabutyl urea 213.21
    diisobutyl methanol 208.17
    2-phenylethanol 356.79
    styrene 111.49
    dioctyl adipate 228.55
    dimethyl sulfate 352.98
    ethyl butyrate 372.53
    methyl lactate 318.82
    butyl lactate 352.96
    diethyl carbonate 177.96
    propanediol butyl ether 628.62
    triethyl orthoformate 250.56
    p-tert-butyltoluene 97.38
    methyl 4-tert-butylbenzoate 315.76
    morpholine 786.98
    tert-butylamine 646.02
    n-dodecanol 97.2
    dimethoxymethane 492.16
    ethylene carbonate 344.8
    cyrene 401.98
    2-ethoxyethyl acetate 424.72
    2-ethylhexyl acetate 473.72
    1,2,4-trichlorobenzene 276.28
    4-methylpyridine 402.84
    dibutyl ether 208.1
    2,6-dimethyl-4-heptanol 208.17
    DEF 611.09
    dimethyl isosorbide 720.53
    tetrachloroethylene 486.72
    eugenol 325.02
    triacetin 352.98
    span 80 465.36
    1,4-butanediol 345.26
    1,1-dichloroethane 310.53
    2-methyl-1-pentanol 571.1
    methyl formate 339.06
    2-methyl-1-butanol 581.73
    n-decane 15.69
    butyronitrile 304.03
    3,7-dimethyl-1-octanol 296.19
    1-chlorooctane 97.26
    1-chlorotetradecane 29.3
    n-nonane 15.91
    undecane 10.49
    tert-butylcyclohexane 72.75
    cyclooctane 19.5
    cyclopentanol 773.34
    tetrahydropyran 565.9
    tert-amyl methyl ether 529.13
    2,5,8-trioxanonane 672.71
    1-hexene 326.04
    2-isopropoxyethanol 615.93
    2,2,2-trifluoroethanol 221.29
    methyl butyrate 530.43

    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