4-Methylhexanoic acid, (4S)-

Overview IFRA Request a quote

  • Identifiers

    CAS number
    1730-89-8

    Molecular formula
    C7H14O2

    SMILES
    CC[C@H](C)CCC(=O)O

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Cheesy 87.6%
    Fatty 77.0%
    Sour 71.52%
    Fruity 63.68%
    Dairy 59.2%
    Sweaty 58.75%
    Milky 41.67%
    Creamy 39.21%
    Oily 39.16%
    Waxy 35.68%

    Scent© AI

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    8.18 (weak base)

    Molecular weight
    130.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    220°C

    Flash point est.
    98.44 ˚C

  • Synonyms

    • 1730-89-8
    • (4S)-4-METHYLHEXANOIC ACID
    • (S)-4-Methylhexanoic acid
    • W6ER5VL4VR
    • (S)-(+)-4-METHYLHEXANOIC ACID
    • (+)-4-methylhexanoic acid
    • Hexanoic acid, 4-methyl-, (4S)-
    • 4-Methylcaproic acid, (+)-
    • 4-Methylhexanoic acid, (4S)-
    • (S)-(+)-4-Methylcaproic acid
    • UNII-W6ER5VL4VR
    • (s)-4-methyl-hexanoic acid
    • SCHEMBL3058981
    • DTXSID70456055
    • DIVCBWJKVSFZKJ-LURJTMIESA-N
    • Hexanoic acid,4-methyl-,(4S)-
    • AKOS005137999
    • AKOS006284286
    • EN300-7195514
    • 858-732-9

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 289.49
    methanol 262.95
    isopropanol 236.0
    water 4.21
    ethyl acetate 96.49
    n-propanol 199.34
    acetone 175.07
    n-butanol 203.51
    acetonitrile 66.34
    DMF 318.0
    toluene 17.77
    isobutanol 160.85
    1,4-dioxane 210.17
    methyl acetate 83.97
    THF 386.98
    2-butanone 115.58
    n-pentanol 131.9
    sec-butanol 170.05
    n-hexane 7.78
    ethylene glycol 123.2
    NMP 286.47
    cyclohexane 7.42
    DMSO 339.4
    n-butyl acetate 126.47
    n-octanol 80.51
    chloroform 84.94
    n-propyl acetate 51.4
    acetic acid 217.8
    dichloromethane 84.47
    cyclohexanone 204.36
    propylene glycol 197.13
    isopropyl acetate 77.26
    DMAc 198.93
    2-ethoxyethanol 170.98
    isopentanol 195.07
    n-heptane 8.29
    ethyl formate 88.77
    1,2-dichloroethane 63.55
    n-hexanol 215.34
    2-methoxyethanol 341.08
    isobutyl acetate 44.24
    tetrachloromethane 20.98
    n-pentyl acetate 66.0
    transcutol 406.99
    n-heptanol 95.95
    ethylbenzene 19.63
    MIBK 84.98
    2-propoxyethanol 310.29
    tert-butanol 332.43
    MTBE 111.99
    2-butoxyethanol 153.97
    propionic acid 167.19
    o-xylene 25.83
    formic acid 93.6
    diethyl ether 51.03
    m-xylene 28.98
    p-xylene 27.26
    chlorobenzene 34.26
    dimethyl carbonate 30.79
    n-octane 3.75
    formamide 102.57
    cyclopentanone 279.7
    2-pentanone 109.08
    anisole 58.31
    cyclopentyl methyl ether 107.53
    gamma-butyrolactone 292.24
    1-methoxy-2-propanol 320.91
    pyridine 81.5
    3-pentanone 52.4
    furfural 223.08
    n-dodecane 4.11
    diethylene glycol 252.73
    diisopropyl ether 25.74
    tert-amyl alcohol 226.5
    acetylacetone 142.02
    n-hexadecane 4.5
    acetophenone 62.36
    methyl propionate 72.77
    isopentyl acetate 131.03
    trichloroethylene 120.98
    n-nonanol 68.35
    cyclohexanol 141.07
    benzyl alcohol 72.64
    2-ethylhexanol 106.46
    isooctanol 74.94
    dipropyl ether 54.42
    1,2-dichlorobenzene 43.75
    ethyl lactate 55.75
    propylene carbonate 158.76
    n-methylformamide 152.5
    2-pentanol 119.24
    n-pentane 5.38
    1-propoxy-2-propanol 231.66
    1-methoxy-2-propyl acetate 148.5
    2-(2-methoxypropoxy) propanol 158.08
    mesitylene 23.59
    ε-caprolactone 185.01
    p-cymene 29.16
    epichlorohydrin 238.35
    1,1,1-trichloroethane 61.32
    2-aminoethanol 221.31
    morpholine-4-carbaldehyde 292.45
    sulfolane 403.57
    2,2,4-trimethylpentane 7.32
    2-methyltetrahydrofuran 236.82
    n-hexyl acetate 102.0
    isooctane 7.19
    2-(2-butoxyethoxy)ethanol 208.96
    sec-butyl acetate 43.73
    tert-butyl acetate 103.76
    decalin 8.41
    glycerin 235.98
    diglyme 268.82
    acrylic acid 128.69
    isopropyl myristate 43.25
    n-butyric acid 232.98
    acetyl acetate 61.29
    di(2-ethylhexyl) phthalate 60.71
    ethyl propionate 49.2
    nitromethane 192.77
    1,2-diethoxyethane 90.03
    benzonitrile 72.6
    trioctyl phosphate 48.7
    1-bromopropane 33.7
    gamma-valerolactone 367.85
    n-decanol 53.23
    triethyl phosphate 43.21
    4-methyl-2-pentanol 92.42
    propionitrile 66.81
    vinylene carbonate 119.37
    1,1,2-trichlorotrifluoroethane 189.6
    DMS 63.83
    cumene 22.6
    2-octanol 57.98
    2-hexanone 66.9
    octyl acetate 59.07
    limonene 44.33
    1,2-dimethoxyethane 198.31
    ethyl orthosilicate 41.9
    tributyl phosphate 50.14
    diacetone alcohol 223.71
    N,N-dimethylaniline 52.25
    acrylonitrile 81.78
    aniline 56.69
    1,3-propanediol 288.45
    bromobenzene 27.83
    dibromomethane 51.03
    1,1,2,2-tetrachloroethane 105.11
    2-methyl-cyclohexyl acetate 79.37
    tetrabutyl urea 67.63
    diisobutyl methanol 65.4
    2-phenylethanol 107.59
    styrene 18.84
    dioctyl adipate 69.6
    dimethyl sulfate 66.3
    ethyl butyrate 74.88
    methyl lactate 92.63
    butyl lactate 84.19
    diethyl carbonate 48.86
    propanediol butyl ether 179.47
    triethyl orthoformate 57.04
    p-tert-butyltoluene 32.24
    methyl 4-tert-butylbenzoate 108.26
    morpholine 292.49
    tert-butylamine 161.72
    n-dodecanol 39.7
    dimethoxymethane 123.93
    ethylene carbonate 97.62
    cyrene 129.46
    2-ethoxyethyl acetate 89.58
    2-ethylhexyl acetate 89.85
    1,2,4-trichlorobenzene 59.61
    4-methylpyridine 89.49
    dibutyl ether 40.76
    2,6-dimethyl-4-heptanol 65.4
    DEF 113.05
    dimethyl isosorbide 224.63
    tetrachloroethylene 71.05
    eugenol 113.11
    triacetin 84.99
    span 80 170.43
    1,4-butanediol 114.11
    1,1-dichloroethane 63.07
    2-methyl-1-pentanol 130.01
    methyl formate 95.03
    2-methyl-1-butanol 162.53
    n-decane 5.55
    butyronitrile 91.25
    3,7-dimethyl-1-octanol 85.14
    1-chlorooctane 24.06
    1-chlorotetradecane 12.1
    n-nonane 4.9
    undecane 4.75
    tert-butylcyclohexane 10.43
    cyclooctane 3.2
    cyclopentanol 215.24
    tetrahydropyran 152.51
    tert-amyl methyl ether 80.33
    2,5,8-trioxanonane 218.07
    1-hexene 27.52
    2-isopropoxyethanol 122.29
    2,2,2-trifluoroethanol 72.9
    methyl butyrate 71.23

    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