Methyl 6-methylheptanoate

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  • Identifiers

    CAS number
    2519-37-1

    Molecular formula
    C9H18O2

    SMILES
    CC(C)CCCCC(=O)OC

  • Odor profile

    Fruity 95.23%
    Sweet 66.48%
    Herbal 53.9%
    Green 52.09%
    Apple 50.67%
    Winey 49.54%
    Oily 48.05%
    Banana 45.38%
    Pineapple 42.76%
    Fatty 42.37%

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  • Properties

    XLogP3-AA
    3.3

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    184°C

    Flash point est.
    67.61 ˚C

  • Synonyms

    • methyl 6-methylheptanoate
    • 2519-37-1
    • Methyl isooctanoate
    • 6-Methylheptanoic acid methyl ester
    • 90453-99-9
    • Methyl 6-methyl heptanoate
    • Isooctanoic acid, methyl ester (9CI)
    • METHYL-6-METHYLHEPTANOATE
    • 6-Methylheptanoic acid, methyl ester
    • EINECS 291-640-1
    • starbld0004336
    • isooctanoic acid methylester
    • SCHEMBL995832
    • DTXSID60920376
    • AKOS006274052
    • Heptanoic acid, 6-methyl, methyl ester

  • Applications

    Methyl 6-methylheptanoate (CAS 2519-37-1) is used primarily as a fragrance ingredient with a ripe fruity profile carrying green, fresh, and slightly fatty facets, enhancing apple, pear, banana, citrus, and leafy notes in fine fragrances, personal care, and household products; as a flavoring component in beverages, confectionery, bakery, and dairy analogs within regulatory limits; as a solvent/co-solvent and volatility modifier to dissolve, stabilize, and modulate the release of hydrophobic aroma ingredients; as a reference standard in GC/GC‑MS/GC‑O for retention index calibration, quality control, and sensory training; as a model ester for studies of hydrolysis–esterification kinetics, enzymatic catalysis, biodegradation, and aroma release in food matrices; and as a synthetic intermediate to access 6‑methylheptanoic derivatives for pharmaceutical, agrochemical, and specialty materials research, as well as for packaging compatibility and partitioning/evaporation behavior assessments in formulations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2278.34
    methanol 2504.11
    isopropanol 1775.3
    water 0.62
    ethyl acetate 1923.28
    n-propanol 1803.88
    acetone 3687.12
    n-butanol 1693.6
    acetonitrile 1682.62
    DMF 3158.06
    toluene 784.74
    isobutanol 1439.9
    1,4-dioxane 2005.32
    methyl acetate 1557.84
    THF 3655.31
    2-butanone 2634.74
    n-pentanol 1134.37
    sec-butanol 1684.6
    n-hexane 380.23
    ethylene glycol 394.08
    NMP 2730.05
    cyclohexane 286.29
    DMSO 4702.93
    n-butyl acetate 1563.04
    n-octanol 504.59
    chloroform 4268.01
    n-propyl acetate 1277.31
    acetic acid 2151.94
    dichloromethane 3578.43
    cyclohexanone 3184.34
    propylene glycol 743.33
    isopropyl acetate 1173.12
    DMAc 1931.78
    2-ethoxyethanol 1481.75
    isopentanol 1577.93
    n-heptane 87.22
    ethyl formate 1077.92
    1,2-dichloroethane 2766.73
    n-hexanol 1103.93
    2-methoxyethanol 2441.74
    isobutyl acetate 718.88
    tetrachloromethane 833.75
    n-pentyl acetate 812.41
    transcutol 5903.3
    n-heptanol 421.69
    ethylbenzene 473.38
    MIBK 1139.77
    2-propoxyethanol 1630.24
    tert-butanol 2379.24
    MTBE 2156.99
    2-butoxyethanol 897.96
    propionic acid 1651.84
    o-xylene 519.0
    formic acid 791.34
    diethyl ether 1729.86
    m-xylene 588.86
    p-xylene 574.76
    chlorobenzene 1275.23
    dimethyl carbonate 451.36
    n-octane 35.33
    formamide 1206.04
    cyclopentanone 3653.54
    2-pentanone 2168.51
    anisole 1016.65
    cyclopentyl methyl ether 2040.26
    gamma-butyrolactone 3301.58
    1-methoxy-2-propanol 2114.63
    pyridine 2057.46
    3-pentanone 1398.36
    furfural 2690.36
    n-dodecane 19.64
    diethylene glycol 1078.02
    diisopropyl ether 523.43
    tert-amyl alcohol 2224.89
    acetylacetone 1815.96
    n-hexadecane 24.01
    acetophenone 919.51
    methyl propionate 1367.45
    isopentyl acetate 1327.0
    trichloroethylene 5396.93
    n-nonanol 395.48
    cyclohexanol 1625.78
    benzyl alcohol 815.0
    2-ethylhexanol 648.81
    isooctanol 367.08
    dipropyl ether 704.3
    1,2-dichlorobenzene 1241.13
    ethyl lactate 498.59
    propylene carbonate 1695.18
    n-methylformamide 1805.13
    2-pentanol 1242.95
    n-pentane 206.78
    1-propoxy-2-propanol 1282.26
    1-methoxy-2-propyl acetate 1297.27
    2-(2-methoxypropoxy) propanol 932.49
    mesitylene 369.69
    ε-caprolactone 2345.95
    p-cymene 266.09
    epichlorohydrin 3566.55
    1,1,1-trichloroethane 2922.23
    2-aminoethanol 998.17
    morpholine-4-carbaldehyde 2320.16
    sulfolane 4777.88
    2,2,4-trimethylpentane 122.48
    2-methyltetrahydrofuran 3222.35
    n-hexyl acetate 1194.73
    isooctane 93.3
    2-(2-butoxyethoxy)ethanol 1379.59
    sec-butyl acetate 858.62
    tert-butyl acetate 1497.35
    decalin 167.81
    glycerin 837.19
    diglyme 2240.17
    acrylic acid 1321.4
    isopropyl myristate 338.35
    n-butyric acid 2240.97
    acetyl acetate 970.05
    di(2-ethylhexyl) phthalate 357.12
    ethyl propionate 1039.28
    nitromethane 3222.27
    1,2-diethoxyethane 1493.19
    benzonitrile 1170.89
    trioctyl phosphate 253.83
    1-bromopropane 1555.3
    gamma-valerolactone 3537.99
    n-decanol 258.53
    triethyl phosphate 345.0
    4-methyl-2-pentanol 626.98
    propionitrile 1319.13
    vinylene carbonate 1391.19
    1,1,2-trichlorotrifluoroethane 2858.28
    DMS 857.6
    cumene 313.84
    2-octanol 337.67
    2-hexanone 1517.11
    octyl acetate 457.11
    limonene 440.17
    1,2-dimethoxyethane 2151.14
    ethyl orthosilicate 357.14
    tributyl phosphate 399.03
    diacetone alcohol 1770.43
    N,N-dimethylaniline 612.09
    acrylonitrile 1630.89
    aniline 1244.09
    1,3-propanediol 1380.94
    bromobenzene 1333.87
    dibromomethane 2564.41
    1,1,2,2-tetrachloroethane 4445.75
    2-methyl-cyclohexyl acetate 693.03
    tetrabutyl urea 452.94
    diisobutyl methanol 369.9
    2-phenylethanol 730.3
    styrene 630.63
    dioctyl adipate 552.13
    dimethyl sulfate 912.84
    ethyl butyrate 872.55
    methyl lactate 683.85
    butyl lactate 755.21
    diethyl carbonate 515.91
    propanediol butyl ether 1150.1
    triethyl orthoformate 560.43
    p-tert-butyltoluene 272.1
    methyl 4-tert-butylbenzoate 696.09
    morpholine 2970.2
    tert-butylamine 1551.63
    n-dodecanol 177.1
    dimethoxymethane 1383.52
    ethylene carbonate 1123.9
    cyrene 799.67
    2-ethoxyethyl acetate 1168.27
    2-ethylhexyl acetate 1017.04
    1,2,4-trichlorobenzene 1450.9
    4-methylpyridine 2300.92
    dibutyl ether 700.88
    2,6-dimethyl-4-heptanol 369.9
    DEF 2055.71
    dimethyl isosorbide 1449.02
    tetrachloroethylene 2778.67
    eugenol 713.76
    triacetin 958.87
    span 80 897.61
    1,4-butanediol 541.26
    1,1-dichloroethane 2971.02
    2-methyl-1-pentanol 1148.14
    methyl formate 1075.32
    2-methyl-1-butanol 1525.64
    n-decane 44.13
    butyronitrile 1523.14
    3,7-dimethyl-1-octanol 594.03
    1-chlorooctane 318.43
    1-chlorotetradecane 87.8
    n-nonane 48.54
    undecane 27.94
    tert-butylcyclohexane 178.78
    cyclooctane 84.06
    cyclopentanol 1761.01
    tetrahydropyran 2647.26
    tert-amyl methyl ether 1520.79
    2,5,8-trioxanonane 1350.23
    1-hexene 1088.58
    2-isopropoxyethanol 1067.6
    2,2,2-trifluoroethanol 674.37
    methyl butyrate 1471.77

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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
Hop (Neomexicanus cultivar) (USA) 8007-04-3 Humulus lupulus L., var. neomeaxicanus Nels. & Cockerell, fam. Cannabaceae 0.95%
Hop (China) 8007-04-3 Humulus lupulus L., fam. Cannabaceae 0.34%