(S)-3-methyl-pentanoic acid

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  • Identifiers

    CAS number
    1730-92-3

    Molecular formula
    C6H12O2

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

    Safety labels

    Corrosive
    Corrosive

  • Odor profile

    Fragrance
    Fruity 94.24%
    Cheesy 86.67%
    Sour 64.67%
    Sweaty 55.28%
    Dairy 49.0%
    Fatty 46.65%
    Green 41.14%
    Pungent 37.68%
    Sharp 34.26%
    Fermented 33.67%

     

    Flavor
    Fruity 65.51%
    Cheese 62.49%
    Green 60.12%
    Sweaty 46.61%
    Sweat 43.75%
    Sour 43.43%
    Rancid 40.33%
    Cheesy 35.63%
    Acidic 35.26%
    Animal 35.23%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    8.17 (weak base)

    Molecular weight
    116.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    196°C

    Flash point

    • 83.06 ˚C est.

  • Synonyms

    • 1730-92-3
    • (S)-3-Methyl-pentanoic acid
    • (S)-3-Methylpentanoic acid
    • (3S)-3-methylpentanoic acid
    • (S)-3-Methylvaleric Acid
    • (S)-(+)-3-Methylpentanoic acid
    • MFCD02262177
    • DTXSID20348996
    • 3methyl_pentanoic_acid
    • (S)-3-MethylvalericAcid
    • SCHEMBL3649498
    • (S)-2-methylbutylcarboxylic acid
    • DTXCID10300068
    • IGIDLTISMCAULB-YFKPBYRVSA-N
    • AKOS006280260
    • AKOS015994988
    • CS-W002937
    • (S)-3-methyl-pentanoic acid, AldrichCPR
    • AS-38067
    • DB-007995
    • M33042
    • 805-009-0

  • Applications

    (S)-3-methyl-pentanoic acid (CAS 1730-92-3) is a chiral beta-branched carboxylic acid used as a versatile building block in organic synthesis. In practice it serves as an intermediate for enantioselective pharmaceutical and agrochemical syntheses, and as a precursor to ester and amide fragrance ingredients in the flavor and fragrance industry. It also finds use in cosmetics and personal care as a precursor to chiral fragrance components, and in industrial manufacturing as a source for specialty chemicals and polymer-related intermediates. Additionally, it may appear as a fragrance/odorant additive in cleaning products, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 286.03
    methanol 420.38
    isopropanol 276.7
    water 26.23
    ethyl acetate 77.42
    n-propanol 218.01
    acetone 145.24
    n-butanol 161.66
    acetonitrile 72.76
    DMF 280.29
    toluene 16.39
    isobutanol 177.33
    1,4-dioxane 212.53
    methyl acetate 90.09
    THF 463.59
    2-butanone 103.59
    n-pentanol 139.35
    sec-butanol 210.71
    n-hexane 17.21
    ethylene glycol 223.66
    NMP 296.31
    cyclohexane 7.71
    DMSO 323.99
    n-butyl acetate 92.46
    n-octanol 107.2
    chloroform 88.88
    n-propyl acetate 49.09
    acetic acid 256.72
    dichloromethane 54.08
    cyclohexanone 171.51
    propylene glycol 302.37
    isopropyl acetate 63.93
    DMAc 180.17
    2-ethoxyethanol 166.92
    isopentanol 156.8
    n-heptane 10.25
    ethyl formate 70.18
    1,2-dichloroethane 45.35
    n-hexanol 288.27
    2-methoxyethanol 330.14
    isobutyl acetate 42.02
    tetrachloromethane 23.37
    n-pentyl acetate 63.1
    transcutol 319.37
    n-heptanol 126.32
    ethylbenzene 20.1
    MIBK 79.74
    2-propoxyethanol 368.81
    tert-butanol 351.87
    MTBE 109.34
    2-butoxyethanol 171.96
    propionic acid 218.93
    o-xylene 23.95
    formic acid 166.51
    diethyl ether 46.98
    m-xylene 28.35
    p-xylene 26.48
    chlorobenzene 33.23
    dimethyl carbonate 30.71
    n-octane 5.58
    formamide 103.49
    cyclopentanone 285.19
    2-pentanone 85.28
    anisole 56.82
    cyclopentyl methyl ether 137.23
    gamma-butyrolactone 318.36
    1-methoxy-2-propanol 292.19
    pyridine 73.67
    3-pentanone 53.05
    furfural 206.09
    n-dodecane 5.31
    diethylene glycol 301.87
    diisopropyl ether 26.77
    tert-amyl alcohol 252.48
    acetylacetone 118.46
    n-hexadecane 5.74
    acetophenone 57.8
    methyl propionate 74.38
    isopentyl acetate 93.83
    trichloroethylene 96.25
    n-nonanol 88.74
    cyclohexanol 149.46
    benzyl alcohol 72.85
    2-ethylhexanol 118.63
    isooctanol 93.87
    dipropyl ether 54.7
    1,2-dichlorobenzene 42.2
    ethyl lactate 64.36
    propylene carbonate 144.36
    n-methylformamide 162.84
    2-pentanol 131.67
    n-pentane 8.33
    1-propoxy-2-propanol 245.19
    1-methoxy-2-propyl acetate 114.85
    2-(2-methoxypropoxy) propanol 149.15
    mesitylene 22.98
    ε-caprolactone 161.34
    p-cymene 25.57
    epichlorohydrin 204.74
    1,1,1-trichloroethane 60.42
    2-aminoethanol 317.0
    morpholine-4-carbaldehyde 255.59
    sulfolane 400.82
    2,2,4-trimethylpentane 9.1
    2-methyltetrahydrofuran 239.9
    n-hexyl acetate 109.1
    isooctane 9.34
    2-(2-butoxyethoxy)ethanol 201.53
    sec-butyl acetate 40.07
    tert-butyl acetate 93.37
    decalin 8.95
    glycerin 349.31
    diglyme 235.01
    acrylic acid 179.87
    isopropyl myristate 45.47
    n-butyric acid 209.04
    acetyl acetate 51.4
    di(2-ethylhexyl) phthalate 59.38
    ethyl propionate 50.02
    nitromethane 207.98
    1,2-diethoxyethane 65.51
    benzonitrile 63.22
    trioctyl phosphate 52.4
    1-bromopropane 29.05
    gamma-valerolactone 309.66
    n-decanol 68.05
    triethyl phosphate 35.18
    4-methyl-2-pentanol 101.71
    propionitrile 70.57
    vinylene carbonate 97.95
    1,1,2-trichlorotrifluoroethane 198.56
    DMS 60.6
    cumene 23.16
    2-octanol 82.27
    2-hexanone 67.25
    octyl acetate 65.34
    limonene 38.68
    1,2-dimethoxyethane 180.96
    ethyl orthosilicate 34.26
    tributyl phosphate 49.02
    diacetone alcohol 195.0
    N,N-dimethylaniline 48.7
    acrylonitrile 92.29
    aniline 51.66
    1,3-propanediol 288.48
    bromobenzene 24.42
    dibromomethane 40.67
    1,1,2,2-tetrachloroethane 105.32
    2-methyl-cyclohexyl acetate 68.2
    tetrabutyl urea 66.61
    diisobutyl methanol 64.47
    2-phenylethanol 112.48
    styrene 18.47
    dioctyl adipate 59.99
    dimethyl sulfate 73.2
    ethyl butyrate 56.1
    methyl lactate 104.94
    butyl lactate 81.88
    diethyl carbonate 35.72
    propanediol butyl ether 190.25
    triethyl orthoformate 43.87
    p-tert-butyltoluene 27.26
    methyl 4-tert-butylbenzoate 99.85
    morpholine 247.8
    tert-butylamine 166.75
    n-dodecanol 51.66
    dimethoxymethane 112.86
    ethylene carbonate 80.92
    cyrene 126.59
    2-ethoxyethyl acetate 71.35
    2-ethylhexyl acetate 62.32
    1,2,4-trichlorobenzene 53.8
    4-methylpyridine 77.26
    dibutyl ether 40.71
    2,6-dimethyl-4-heptanol 64.47
    DEF 92.55
    dimethyl isosorbide 203.21
    tetrachloroethylene 72.67
    eugenol 119.97
    triacetin 78.68
    span 80 164.65
    1,4-butanediol 150.25
    1,1-dichloroethane 58.55
    2-methyl-1-pentanol 121.69
    methyl formate 110.87
    2-methyl-1-butanol 142.51
    n-decane 8.07
    butyronitrile 73.23
    3,7-dimethyl-1-octanol 92.37
    1-chlorooctane 35.49
    1-chlorotetradecane 15.8
    n-nonane 7.78
    undecane 6.33
    tert-butylcyclohexane 12.71
    cyclooctane 4.02
    cyclopentanol 278.01
    tetrahydropyran 140.81
    tert-amyl methyl ether 83.24
    2,5,8-trioxanonane 194.51
    1-hexene 42.79
    2-isopropoxyethanol 131.14
    2,2,2-trifluoroethanol 96.2
    methyl butyrate 68.83

    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