2-Methylvaleric acid

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  • Identifiers

    CAS number
    97-61-0

    Molecular formula
    C6H12O2

    SMILES
    CCCC(C)C(=O)O

    Safety labels

    Corrosive
    Corrosive

  • Odor profile

    Fragrance
    Cheesy 89.77%
    Sour 73.36%
    Fruity 67.24%
    Fatty 58.4%
    Dairy 56.11%
    Sweaty 55.46%
    Pungent 45.06%
    Creamy 43.32%
    Milky 40.34%
    Buttery 36.63%

     

    Flavor
    Cheese 70.79%
    Sour 50.49%
    Sweat 46.96%
    Rancid 45.9%
    Acidic 39.98%
    Sweaty 39.01%
    Cheesy 37.25%
    Pungent 34.71%
    Butter 33.04%
    Fruity 32.23%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    8.12 (weak base)

    Molecular weight
    116.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    194°C

    Flash point

    • 83.6 ˚C est.

    Solubility expt.

    • 1 ml in 1 ml 95% alcohol (in ethanol)

  • Synonyms

    • 2-Methylpentanoic acid
    • 2-METHYLVALERIC ACID
    • 97-61-0
    • Pentanoic acid, 2-methyl-
    • 2-Pentanecarboxylic acid
    • Methylpropylacetic acid
    • Valeric acid, 2-methyl-
    • alpha-Methylvaleric acid
    • 2-methyl valeric acid
    • 2-methyl-pentanoic acid
    • FEMA No. 2754
    • Kyselina 2-methylvalerova
    • 2-Methyl-n-valeric acid
    • Kyselina 2-methylvalerova [Czech]
    • NSC 8406
    • 22160-39-0
    • EINECS 202-594-9
    • BRN 1720655
    • DTXSID9021633
    • AI3-26042
    • 26A19CG6J9
    • NSC-8406
    • .alpha.-Methylvaleric acid
    • DTXCID401633
    • FEMA 2754
    • DL-2-METHYLPENTANOIC ACID
    • CHEBI:167644
    • EC 202-594-9
    • 4-02-00-00942 (Beilstein Handbook Reference)
    • 2-METHYLVALERIC ACID [FHFI]
    • 2-METHYLPENTANOIC ACID [FCC]
    • (+-)-2-METHYLPENTANOIC ACID
    • VALPROIC ACID IMPURITY L [EP IMPURITY]
    • (2RS)-2-Methylpentanoic Acid
    • Pentanoic acid, methyl-
    • VALPROIC ACID IMPURITY L (EP IMPURITY)
    • 2-METHYLVALERICACID
    • UNII-26A19CG6J9
    • 27936-41-0
    • (+)-2-Methylpentanoic Acid; (+)-2-Methylvaleric Acid; (S)-(+)-2-Methylpentanoic Acid; (S)-(+)-2-Methylvaleric Acid; (S)-2-Methylpentanoic Acid
    • MFCD00002671
    • 2Methylpentanoic acid
    • alphaMethylvaleric acid
    • 2Pentanecarboxylic acid
    • Valeric acid, 2methyl
    • Kyselina 2methylvalerova
    • 2-methyl pentanoic acid
    • Pentanoic acid, 2methyl
    • (2S)-2-methylpentanoate
    • n-C3H7CH(CH3)COOH
    • racemic 2-methylvaleric acid
    • 2-Methylvaleric acid, 98%
    • SCHEMBL148477
    • (+/-)-2-Methylvaleric acid
    • (+/-)-2-methylpentanoic acid
    • CHEMBL1204680
    • WLN: QVY3 & 1
    • NSC8406
    • Tox21_200935
    • LMFA01020074
    • s3314
    • AKOS000120958
    • AKOS016843863
    • CS-W011232
    • FM01022
    • HY-W010516
    • SB47595
    • CAS-97-61-0
    • NCGC00248880-01
    • NCGC00258489-01
    • LS-13176
    • PD144384
    • 2-Methylpentanoic acid, >=98%, FCC, FG
    • M0610
    • NS00008520
    • EN300-20163
    • D78086
    • Q27254086
    • Z104477112
    • 202-594-9
    • 684-233-9

  • Applications

    2-Methylpentanoic acid (2-methylvaleric or isocaproic acid, CAS 97-61-0) is extensively used as a branched-ester precursor for high-performance lubricants, a versatile intermediate for pharmaceutical APIs, flavour and fragrance ingredients with fruity notes, surfactant and plasticizer production, alkyd and unsaturated polyester resins, agrochemicals, metal corrosion inhibitors, epoxy modifiers, specialty solvents and polymer additives; it also serves as a biochemical research reagent for tuning molecular lipophilicity, as a GC/HPLC analytical standard in quality control, and as a fundamental building block in organic synthesis and fine-chemical manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 526.31
    methanol 761.06
    isopropanol 535.13
    water 13.36
    ethyl acetate 114.32
    n-propanol 385.31
    acetone 186.45
    n-butanol 302.71
    acetonitrile 134.28
    DMF 327.06
    toluene 39.04
    isobutanol 327.09
    1,4-dioxane 412.1
    methyl acetate 145.24
    THF 493.56
    2-butanone 162.3
    n-pentanol 300.44
    sec-butanol 392.84
    n-hexane 38.33
    ethylene glycol 236.42
    NMP 387.38
    cyclohexane 18.23
    DMSO 425.33
    n-butyl acetate 200.41
    n-octanol 176.98
    chloroform 223.9
    n-propyl acetate 107.33
    acetic acid 320.33
    dichloromethane 154.35
    cyclohexanone 247.62
    propylene glycol 288.07
    isopropyl acetate 104.69
    DMAc 245.08
    2-ethoxyethanol 332.75
    isopentanol 311.25
    n-heptane 17.9
    ethyl formate 112.06
    1,2-dichloroethane 119.22
    n-hexanol 434.66
    2-methoxyethanol 446.79
    isobutyl acetate 96.65
    tetrachloromethane 59.52
    n-pentyl acetate 133.11
    transcutol 654.86
    n-heptanol 220.06
    ethylbenzene 46.76
    MIBK 138.86
    2-propoxyethanol 515.39
    tert-butanol 666.34
    MTBE 298.25
    2-butoxyethanol 300.15
    propionic acid 270.7
    o-xylene 54.71
    formic acid 211.76
    diethyl ether 116.42
    m-xylene 54.62
    p-xylene 62.16
    chlorobenzene 81.2
    dimethyl carbonate 34.3
    n-octane 11.72
    formamide 158.7
    cyclopentanone 320.36
    2-pentanone 132.21
    anisole 109.41
    cyclopentyl methyl ether 192.31
    gamma-butyrolactone 362.38
    1-methoxy-2-propanol 379.3
    pyridine 136.83
    3-pentanone 81.87
    furfural 304.4
    n-dodecane 12.03
    diethylene glycol 399.69
    diisopropyl ether 65.99
    tert-amyl alcohol 501.42
    acetylacetone 152.53
    n-hexadecane 12.98
    acetophenone 105.32
    methyl propionate 93.24
    isopentyl acetate 212.42
    trichloroethylene 220.24
    n-nonanol 148.57
    cyclohexanol 224.57
    benzyl alcohol 133.42
    2-ethylhexanol 209.53
    isooctanol 180.29
    dipropyl ether 101.25
    1,2-dichlorobenzene 92.16
    ethyl lactate 86.98
    propylene carbonate 190.64
    n-methylformamide 210.73
    2-pentanol 241.72
    n-pentane 20.51
    1-propoxy-2-propanol 355.26
    1-methoxy-2-propyl acetate 170.1
    2-(2-methoxypropoxy) propanol 219.66
    mesitylene 46.46
    ε-caprolactone 250.88
    p-cymene 51.3
    epichlorohydrin 304.43
    1,1,1-trichloroethane 124.43
    2-aminoethanol 411.58
    morpholine-4-carbaldehyde 346.47
    sulfolane 510.51
    2,2,4-trimethylpentane 25.52
    2-methyltetrahydrofuran 367.14
    n-hexyl acetate 204.1
    isooctane 23.62
    2-(2-butoxyethoxy)ethanol 317.95
    sec-butyl acetate 91.19
    tert-butyl acetate 157.91
    decalin 22.0
    glycerin 321.71
    diglyme 402.78
    acrylic acid 222.62
    isopropyl myristate 81.78
    n-butyric acid 302.4
    acetyl acetate 69.44
    di(2-ethylhexyl) phthalate 95.49
    ethyl propionate 80.34
    nitromethane 253.19
    1,2-diethoxyethane 171.46
    benzonitrile 126.29
    trioctyl phosphate 85.66
    1-bromopropane 81.53
    gamma-valerolactone 402.3
    n-decanol 116.36
    triethyl phosphate 56.36
    4-methyl-2-pentanol 187.05
    propionitrile 130.95
    vinylene carbonate 151.45
    1,1,2-trichlorotrifluoroethane 256.34
    DMS 95.2
    cumene 52.71
    2-octanol 152.18
    2-hexanone 142.61
    octyl acetate 114.43
    limonene 73.55
    1,2-dimethoxyethane 332.13
    ethyl orthosilicate 60.48
    tributyl phosphate 83.85
    diacetone alcohol 268.36
    N,N-dimethylaniline 96.41
    acrylonitrile 151.71
    aniline 96.97
    1,3-propanediol 397.26
    bromobenzene 63.98
    dibromomethane 112.79
    1,1,2,2-tetrachloroethane 233.15
    2-methyl-cyclohexyl acetate 118.27
    tetrabutyl urea 102.13
    diisobutyl methanol 117.69
    2-phenylethanol 180.74
    styrene 46.2
    dioctyl adipate 102.23
    dimethyl sulfate 81.82
    ethyl butyrate 101.63
    methyl lactate 110.43
    butyl lactate 140.28
    diethyl carbonate 58.96
    propanediol butyl ether 296.86
    triethyl orthoformate 77.74
    p-tert-butyltoluene 53.33
    methyl 4-tert-butylbenzoate 153.81
    morpholine 429.6
    tert-butylamine 390.63
    n-dodecanol 88.91
    dimethoxymethane 150.7
    ethylene carbonate 119.79
    cyrene 182.55
    2-ethoxyethyl acetate 153.16
    2-ethylhexyl acetate 149.57
    1,2,4-trichlorobenzene 107.9
    4-methylpyridine 152.74
    dibutyl ether 92.33
    2,6-dimethyl-4-heptanol 117.69
    DEF 155.08
    dimethyl isosorbide 306.07
    tetrachloroethylene 165.47
    eugenol 179.67
    triacetin 125.84
    span 80 229.93
    1,4-butanediol 257.89
    1,1-dichloroethane 136.48
    2-methyl-1-pentanol 287.7
    methyl formate 136.17
    2-methyl-1-butanol 275.58
    n-decane 18.32
    butyronitrile 147.06
    3,7-dimethyl-1-octanol 177.64
    1-chlorooctane 74.05
    1-chlorotetradecane 32.5
    n-nonane 17.59
    undecane 14.58
    tert-butylcyclohexane 32.19
    cyclooctane 9.0
    cyclopentanol 350.65
    tetrahydropyran 262.31
    tert-amyl methyl ether 193.55
    2,5,8-trioxanonane 302.63
    1-hexene 109.0
    2-isopropoxyethanol 273.84
    2,2,2-trifluoroethanol 111.55
    methyl butyrate 123.03

    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