2-Methylhexanoic Acid

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  • Identifiers

    CAS number
    4536-23-6

    Molecular formula
    C7H14O2

    SMILES
    CCCCC(C)C(=O)O

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1262.0

  • Odor profile

    Cheesy 88.78%
    Fatty 77.25%
    Fruity 70.55%
    Sour 68.93%
    Dairy 60.27%
    Sweaty 55.79%
    Oily 51.83%
    Creamy 46.74%
    Waxy 44.46%
    Milky 41.74%

    Scent© AI

  • Properties

    XLogP3-AA
    2.3

    Molecular weight
    130.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    213°C

    Flash point est.
    98.68 ˚C

    Solubility expt.

    • miscible with alcohol, ether and water

  • Synonyms

    • 2-METHYLHEXANOIC ACID
    • 4536-23-6
    • 2-Methylcaproic acid
    • Hexanoic acid, 2-methyl-
    • 2-Hexanecarboxylic acid
    • 2-Methylhexanoicacid
    • alpha-Methylcaproic acid
    • Methylhexanoic acid
    • 2-methyl-hexanoic acid
    • FEMA No. 3191
    • .alpha.-Methylcaproic acid
    • EINECS 224-883-9
    • LUK37N0QM8
    • BRN 1721227
    • DTXSID9044241
    • 2-?Methylhexanoic acid
    • DTXCID7024241
    • CVKMFSAVYPAZTQ-UHFFFAOYSA-
    • 2-METHYLHEXANOIC ACID [FHFI]
    • 104490-70-2
    • Hexanoic acid, methyl-
    • UNII-LUK37N0QM8
    • MFCD00002674
    • alpha-methylhexanoic acid
    • hexane-2-carboxylic acid
    • alpha -Methylcaproic acid
    • (-)-2-methylhexanoic acid
    • SCHEMBL22555
    • 2-Methylhexanoic acid, 99%
    • CHEMBL1789229
    • FEMA 3191
    • CHEBI:138489
    • ALBB-031667
    • ZBA64251
    • Tox21_302640
    • LMFA01020080
    • s6079
    • 2-Methylhexanoic acid, >=99%, FG
    • AKOS009158603
    • EK-0701
    • SB74015
    • NCGC00256711-01
    • PD124072
    • CAS-4536-23-6
    • DB-070642
    • HY-128371
    • CS-0099247
    • M0947
    • D91409
    • EN300-196066
    • Q27283189
    • Z756390480
    • 224-883-9

  • Applications

    2-Methylhexanoic acid (CAS 4536-23-6) is a branched-chain carboxylic acid with versatile industrial value; it is widely employed as an intermediate for esterification to produce fruity-smelling flavor and fragrance esters, in the manufacture of polyol ester synthetic lubricants with excellent low-temperature fluidity and thermal stability, in the preparation of plasticizers, slip and leveling additives for PVC and acrylic resins, surface-active agents for metal cleaning, corrosion inhibitors in glycol-based coolants and oilfield brines, modifiers in drilling fluids, a lipophilicity-enhancing side chain in pharmaceutical and agrochemical molecules, and a general building block in advanced polymer and organic synthesis research.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 717.64
    methanol 601.06
    isopropanol 725.17
    water 2.57
    ethyl acetate 236.17
    n-propanol 516.06
    acetone 364.56
    n-butanol 469.98
    acetonitrile 216.75
    DMF 597.12
    toluene 50.13
    isobutanol 449.59
    1,4-dioxane 570.33
    methyl acetate 223.48
    THF 760.79
    2-butanone 309.89
    n-pentanol 354.35
    sec-butanol 530.93
    n-hexane 41.16
    ethylene glycol 165.31
    NMP 586.7
    cyclohexane 35.5
    DMSO 716.23
    n-butyl acetate 370.94
    n-octanol 231.22
    chloroform 433.84
    n-propyl acetate 171.81
    acetic acid 452.53
    dichloromethane 419.45
    cyclohexanone 510.7
    propylene glycol 288.22
    isopropyl acetate 196.49
    DMAc 385.29
    2-ethoxyethanol 362.07
    isopentanol 478.97
    n-heptane 29.21
    ethyl formate 215.99
    1,2-dichloroethane 261.0
    n-hexanol 499.02
    2-methoxyethanol 587.16
    isobutyl acetate 140.08
    tetrachloromethane 75.74
    n-pentyl acetate 210.85
    transcutol 855.03
    n-heptanol 271.14
    ethylbenzene 59.43
    MIBK 208.36
    2-propoxyethanol 556.41
    tert-butanol 819.86
    MTBE 369.01
    2-butoxyethanol 348.49
    propionic acid 377.24
    o-xylene 72.04
    formic acid 160.72
    diethyl ether 211.15
    m-xylene 71.63
    p-xylene 86.2
    chlorobenzene 126.29
    dimethyl carbonate 56.69
    n-octane 15.97
    formamide 188.01
    cyclopentanone 574.55
    2-pentanone 267.24
    anisole 142.89
    cyclopentyl methyl ether 274.59
    gamma-butyrolactone 661.35
    1-methoxy-2-propanol 514.06
    pyridine 245.7
    3-pentanone 145.51
    furfural 472.07
    n-dodecane 16.02
    diethylene glycol 370.57
    diisopropyl ether 91.14
    tert-amyl alcohol 590.09
    acetylacetone 269.17
    n-hexadecane 17.42
    acetophenone 151.05
    methyl propionate 169.6
    isopentyl acetate 383.55
    trichloroethylene 486.43
    n-nonanol 188.36
    cyclohexanol 364.61
    benzyl alcohol 156.84
    2-ethylhexanol 288.09
    isooctanol 216.64
    dipropyl ether 163.31
    1,2-dichlorobenzene 145.25
    ethyl lactate 110.86
    propylene carbonate 353.63
    n-methylformamide 302.57
    2-pentanol 345.13
    n-pentane 29.65
    1-propoxy-2-propanol 461.49
    1-methoxy-2-propyl acetate 292.94
    2-(2-methoxypropoxy) propanol 284.37
    mesitylene 62.1
    ε-caprolactone 454.65
    p-cymene 75.16
    epichlorohydrin 564.75
    1,1,1-trichloroethane 234.19
    2-aminoethanol 381.66
    morpholine-4-carbaldehyde 511.23
    sulfolane 818.6
    2,2,4-trimethylpentane 31.56
    2-methyltetrahydrofuran 554.15
    n-hexyl acetate 304.01
    isooctane 28.36
    2-(2-butoxyethoxy)ethanol 408.75
    sec-butyl acetate 135.89
    tert-butyl acetate 242.76
    decalin 31.79
    glycerin 303.48
    diglyme 550.55
    acrylic acid 272.83
    isopropyl myristate 113.09
    n-butyric acid 549.55
    acetyl acetate 130.85
    di(2-ethylhexyl) phthalate 131.02
    ethyl propionate 131.11
    nitromethane 432.28
    1,2-diethoxyethane 266.62
    benzonitrile 202.38
    trioctyl phosphate 115.69
    1-bromopropane 172.3
    gamma-valerolactone 722.84
    n-decanol 144.14
    triethyl phosphate 91.68
    4-methyl-2-pentanol 235.21
    propionitrile 202.98
    vinylene carbonate 271.14
    1,1,2-trichlorotrifluoroethane 361.29
    DMS 140.71
    cumene 64.83
    2-octanol 184.81
    2-hexanone 213.12
    octyl acetate 154.8
    limonene 125.36
    1,2-dimethoxyethane 462.32
    ethyl orthosilicate 91.95
    tributyl phosphate 120.14
    diacetone alcohol 376.38
    N,N-dimethylaniline 121.09
    acrylonitrile 238.69
    aniline 135.56
    1,3-propanediol 483.24
    bromobenzene 109.92
    dibromomethane 269.38
    1,1,2,2-tetrachloroethane 429.45
    2-methyl-cyclohexyl acetate 199.31
    tetrabutyl urea 151.18
    diisobutyl methanol 163.72
    2-phenylethanol 224.56
    styrene 60.94
    dioctyl adipate 160.73
    dimethyl sulfate 118.84
    ethyl butyrate 203.35
    methyl lactate 141.57
    butyl lactate 204.88
    diethyl carbonate 113.18
    propanediol butyl ether 372.78
    triethyl orthoformate 139.04
    p-tert-butyltoluene 78.49
    methyl 4-tert-butylbenzoate 227.05
    morpholine 696.74
    tert-butylamine 495.27
    n-dodecanol 112.67
    dimethoxymethane 232.19
    ethylene carbonate 231.58
    cyrene 234.7
    2-ethoxyethyl acetate 230.01
    2-ethylhexyl acetate 257.04
    1,2,4-trichlorobenzene 181.26
    4-methylpyridine 250.89
    dibutyl ether 151.04
    2,6-dimethyl-4-heptanol 163.72
    DEF 291.2
    dimethyl isosorbide 415.11
    tetrachloroethylene 259.19
    eugenol 230.51
    triacetin 200.29
    span 80 322.36
    1,4-butanediol 233.7
    1,1-dichloroethane 289.96
    2-methyl-1-pentanol 343.67
    methyl formate 188.47
    2-methyl-1-butanol 404.3
    n-decane 23.39
    butyronitrile 285.28
    3,7-dimethyl-1-octanol 227.34
    1-chlorooctane 100.56
    1-chlorotetradecane 42.36
    n-nonane 22.62
    undecane 18.99
    tert-butylcyclohexane 38.45
    cyclooctane 14.24
    cyclopentanol 486.37
    tetrahydropyran 460.96
    tert-amyl methyl ether 242.16
    2,5,8-trioxanonane 405.9
    1-hexene 136.47
    2-isopropoxyethanol 280.23
    2,2,2-trifluoroethanol 127.38
    methyl butyrate 216.13

    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

Botanical

Name CAS Botanical Proportion
Artemisia macrocephala (China) Artemisia macrocephala Jacq. ex Bess., fam. Asteraceae (Compositae) 1.19%
Mango (Cameroon) headspace of ripe fruit 90063-86-0 Mangifera indica L., fam. Anacardiaceae 0.01%
Papaya (Cameroon) headspace of ripe fruit Carica papaya L., 0.24%