Methyl 7-methyloctanoate

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    5129-53-3

    Molecular formula
    C10H20O2

    SMILES
    CC(C)CCCCCC(=O)OC

  • Odor profile

    Fruity 88.41%
    Sweet 63.86%
    Oily 55.43%
    Herbal 55.06%
    Floral 53.38%
    Winey 52.11%
    Green 51.27%
    Waxy 49.27%
    Fatty 48.83%
    Rose 40.18%

    Scent© AI

  • Properties

    XLogP3-AA
    3.8

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    203°C

    Flash point est.
    72.82 ˚C

  • Synonyms

    • methyl 7-methyloctanoate
    • 5129-53-3
    • 2177-86-8
    • METHYL ISONONANOATE
    • Octanoic acid, 7-methyl, methyl ester
    • 93409-96-2
    • EINECS 297-320-8
    • 6-Methyl-heptanecarboxylicacidmethylester
    • methyl-7-methyl-octanoate
    • SCHEMBL5056126
    • DTXSID80918457
    • AKOS006271593

  • Applications

    Methyl 7‑methyloctanoate (CAS 5129‑53‑3) is a branched medium‑chain fatty acid methyl ester used mainly in labs and formulation work as a specialty flavor and fragrance ingredient for trial perfumes and food‑flavor prototypes owing to its characteristic fatty‑ester tonality, as a reference/standard in GC–MS or GC–FID for identification and quantitation of branched fatty acid methyl esters, as a model compound for studying ester hydrolysis, oxidation and volatility, and as a synthetic intermediate to access 7‑methyloctanoic acid, amides or other derivatives via hydrolysis, transesterification or amidation; it is also occasionally employed as a hydrophobic carrier or property‑modifying additive in research formulations (e.g., essential‑oil blends, specialty lubricants, coatings) where a low‑viscosity, low‑odor ester is desired, with usage largely limited to R&D and subject to applicable safety and regulatory constraints.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5372.79
    methanol 4876.99
    isopropanol 4964.96
    water 0.2
    ethyl acetate 3554.6
    n-propanol 3635.54
    acetone 4916.81
    n-butanol 3159.5
    acetonitrile 2788.53
    DMF 2537.5
    toluene 800.39
    isobutanol 2714.3
    1,4-dioxane 3913.54
    methyl acetate 2276.12
    THF 4810.23
    2-butanone 3180.0
    n-pentanol 2144.91
    sec-butanol 3258.36
    n-hexane 474.38
    ethylene glycol 351.53
    NMP 1512.65
    cyclohexane 493.24
    DMSO 2739.44
    n-butyl acetate 2285.54
    n-octanol 670.47
    chloroform 4533.89
    n-propyl acetate 1889.09
    acetic acid 2298.88
    dichloromethane 3499.65
    cyclohexanone 3662.8
    propylene glycol 939.06
    isopropyl acetate 2092.88
    DMAc 1468.61
    2-ethoxyethanol 2214.04
    isopentanol 2713.44
    n-heptane 148.06
    ethyl formate 1545.86
    1,2-dichloroethane 2471.16
    n-hexanol 2048.86
    2-methoxyethanol 3534.23
    isobutyl acetate 1087.79
    tetrachloromethane 687.18
    n-pentyl acetate 1063.32
    transcutol 5819.99
    n-heptanol 666.51
    ethylbenzene 452.94
    MIBK 1483.3
    2-propoxyethanol 2500.39
    tert-butanol 5490.45
    MTBE 3927.43
    2-butoxyethanol 1198.44
    propionic acid 1822.23
    o-xylene 489.37
    formic acid 450.53
    diethyl ether 3500.58
    m-xylene 603.6
    p-xylene 594.55
    chlorobenzene 1112.1
    dimethyl carbonate 309.04
    n-octane 62.05
    formamide 644.63
    cyclopentanone 3023.38
    2-pentanone 2800.13
    anisole 933.61
    cyclopentyl methyl ether 2406.41
    gamma-butyrolactone 2769.39
    1-methoxy-2-propanol 2827.44
    pyridine 2283.3
    3-pentanone 1413.99
    furfural 1961.52
    n-dodecane 40.01
    diethylene glycol 1293.1
    diisopropyl ether 816.59
    tert-amyl alcohol 3553.21
    acetylacetone 2148.02
    n-hexadecane 47.08
    acetophenone 755.94
    methyl propionate 1625.91
    isopentyl acetate 1882.21
    trichloroethylene 4049.69
    n-nonanol 544.89
    cyclohexanol 2489.9
    benzyl alcohol 842.51
    2-ethylhexanol 1024.82
    isooctanol 561.09
    dipropyl ether 1275.17
    1,2-dichlorobenzene 904.07
    ethyl lactate 531.38
    propylene carbonate 1509.97
    n-methylformamide 1407.43
    2-pentanol 2221.06
    n-pentane 284.44
    1-propoxy-2-propanol 1998.57
    1-methoxy-2-propyl acetate 1687.31
    2-(2-methoxypropoxy) propanol 923.84
    mesitylene 375.07
    ε-caprolactone 2760.36
    p-cymene 282.15
    epichlorohydrin 3561.1
    1,1,1-trichloroethane 2756.17
    2-aminoethanol 1221.28
    morpholine-4-carbaldehyde 2063.78
    sulfolane 2538.63
    2,2,4-trimethylpentane 139.69
    2-methyltetrahydrofuran 4187.82
    n-hexyl acetate 1375.02
    isooctane 124.5
    2-(2-butoxyethoxy)ethanol 1456.78
    sec-butyl acetate 1267.69
    tert-butyl acetate 2012.53
    decalin 192.88
    glycerin 820.72
    diglyme 2453.19
    acrylic acid 1044.38
    isopropyl myristate 418.53
    n-butyric acid 3372.57
    acetyl acetate 1276.07
    di(2-ethylhexyl) phthalate 358.54
    ethyl propionate 1342.61
    nitromethane 2729.79
    1,2-diethoxyethane 2091.67
    benzonitrile 1161.29
    trioctyl phosphate 269.41
    1-bromopropane 2009.98
    gamma-valerolactone 3806.69
    n-decanol 358.45
    triethyl phosphate 351.61
    4-methyl-2-pentanol 1045.52
    propionitrile 2104.59
    vinylene carbonate 1221.11
    1,1,2-trichlorotrifluoroethane 2064.2
    DMS 665.35
    cumene 315.44
    2-octanol 514.94
    2-hexanone 1922.24
    octyl acetate 519.11
    limonene 534.19
    1,2-dimethoxyethane 3315.3
    ethyl orthosilicate 384.38
    tributyl phosphate 371.52
    diacetone alcohol 1921.44
    N,N-dimethylaniline 516.97
    acrylonitrile 1896.55
    aniline 1205.91
    1,3-propanediol 1940.64
    bromobenzene 1163.12
    dibromomethane 2675.98
    1,1,2,2-tetrachloroethane 3458.42
    2-methyl-cyclohexyl acetate 779.97
    tetrabutyl urea 410.73
    diisobutyl methanol 547.36
    2-phenylethanol 866.54
    styrene 600.16
    dioctyl adipate 582.08
    dimethyl sulfate 450.68
    ethyl butyrate 1273.42
    methyl lactate 617.53
    butyl lactate 729.59
    diethyl carbonate 632.94
    propanediol butyl ether 1083.36
    triethyl orthoformate 705.82
    p-tert-butyltoluene 287.73
    methyl 4-tert-butylbenzoate 630.8
    morpholine 5396.18
    tert-butylamine 3086.7
    n-dodecanol 254.01
    dimethoxymethane 1484.51
    ethylene carbonate 1139.23
    cyrene 664.44
    2-ethoxyethyl acetate 1245.34
    2-ethylhexyl acetate 1278.08
    1,2,4-trichlorobenzene 1023.93
    4-methylpyridine 2408.65
    dibutyl ether 1089.18
    2,6-dimethyl-4-heptanol 547.36
    DEF 2227.23
    dimethyl isosorbide 1337.36
    tetrachloroethylene 2130.74
    eugenol 645.39
    triacetin 910.19
    span 80 925.15
    1,4-butanediol 676.33
    1,1-dichloroethane 3437.03
    2-methyl-1-pentanol 1710.67
    methyl formate 806.48
    2-methyl-1-butanol 2246.52
    n-decane 84.5
    butyronitrile 2726.24
    3,7-dimethyl-1-octanol 733.24
    1-chlorooctane 441.02
    1-chlorotetradecane 131.26
    n-nonane 91.1
    undecane 55.47
    tert-butylcyclohexane 199.61
    cyclooctane 117.77
    cyclopentanol 2363.68
    tetrahydropyran 5199.68
    tert-amyl methyl ether 2037.84
    2,5,8-trioxanonane 1403.45
    1-hexene 1758.5
    2-isopropoxyethanol 1598.66
    2,2,2-trifluoroethanol 458.06
    methyl butyrate 2016.07

    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
Hop (Neomexicanus cultivar) (USA) 8007-04-3 Humulus lupulus L., var. neomeaxicanus Nels. & Cockerell, fam. Cannabaceae 0.14%
Hop (China) 8007-04-3 Humulus lupulus L., fam. Cannabaceae 0.16%
Michelia alba flower absolute (China) Michelia alba DC., fam. Magnoliaceae 0.33%