Methyl heptanoate

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    106-73-0

    Molecular formula
    C8H16O2

    SMILES
    CCCCCCC(=O)OC

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1273.0

  • Odor profile

    Fruity 97.12%
    Green 84.81%
    Sweet 79.41%
    Waxy 65.69%
    Pineapple 59.97%
    Banana 59.47%
    Apple 57.96%
    Winey 56.5%
    Tropical 54.58%
    Fatty 51.66%

    Scent© AI

  • Properties

    XLogP3-AA
    3.0

    Molecular weight
    144.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Melting point expt.

    • -55.8 °C

    Boiling point

    • 174.00 °C. @ 760.00 mm Hg

    Flash point est.
    57.04 ˚C

    Solubility expt.

    • soluble in organic solvents

  • Synonyms

    • METHYL HEPTANOATE
    • 106-73-0
    • Methyl enanthate
    • Heptanoic acid, methyl ester
    • Heptanoic acid methyl ester
    • Methyl heptoate
    • Methyl n-heptylate
    • Methyl oenanthylate
    • Methyl heptylate
    • Methyl n-heptanoate
    • FEMA No. 2705
    • Methyl heptylate (natural)
    • Enanthic Acid Methyl Ester
    • EINECS 203-428-8
    • Methyl ester of heptanoic acid
    • BRN 1747147
    • AI3-33581
    • UNII-1J543V5703
    • Heptanoic acid-methyl ester
    • 1J543V5703
    • DTXSID3059345
    • METHYL HEPTANOATE [FHFI]
    • FEMA 2705
    • Methyl Heptanoate(Heptanoic Acid Methyl Ester)
    • 4-02-00-00960 (Beilstein Handbook Reference)
    • MFCD00009537
    • HEPTANOIC ACID METHYL ESTER [MI]
    • Methyl nheptylate
    • methyl heptanoic acid
    • starbld0016644
    • SCHEMBL124702
    • DTXCID9033000
    • CHEBI:88620
    • Methyl heptanoate, >=99%, FG
    • BBL011469
    • LMFA07010961
    • STL146581
    • hexane-1-carboxylic acid methyl ester
    • Methyl heptanoate, analytical standard
    • AKOS005720979
    • VS-02955
    • DB-040704
    • HY-141610
    • CS-0182587
    • H0032
    • NS00012899
    • D90782
    • Q63395892
    • 6AA46CE6-9176-493D-9A85-B7B2DDA47CCE
    • 203-428-8

  • Applications

    Methyl heptanoate (methyl enanthate, CAS 106-73-0) is a pleasant fruity, slightly winey, oily–waxy ester used as a fragrance ingredient in fine fragrances, air care, cleaners, and personal care; in flavors it adds fruity top notes and roundness at very low levels to beverages, confectionery, and dairy; in applied chemistry it can serve as a solvent/co-solvent for flavor/fragrance concentrates, a carrier for aroma encapsulation, and an intermediate to produce heptanoyl derivatives, longer-chain heptanoate esters, and certain specialty plasticizer/lubricant components; in laboratories it is used as a GC/GC-MS reference standard, a model methyl-ester substrate for oxidation/combustion and hydrolysis/transesterification kinetics studies, and as a reference aroma constituent in investigations of fruit and beverage volatiles.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6706.32
    methanol 8843.62
    isopropanol 5081.63
    water 0.75
    ethyl acetate 4843.89
    n-propanol 4647.95
    acetone 11193.86
    n-butanol 4044.92
    acetonitrile 6198.42
    DMF 8099.8
    toluene 1618.79
    isobutanol 3323.14
    1,4-dioxane 5074.45
    methyl acetate 3723.92
    THF 7073.22
    2-butanone 6001.66
    n-pentanol 2433.68
    sec-butanol 3950.53
    n-hexane 670.91
    ethylene glycol 844.0
    NMP 5384.64
    cyclohexane 692.2
    DMSO 10772.21
    n-butyl acetate 3213.07
    n-octanol 754.67
    chloroform 7722.4
    n-propyl acetate 2865.53
    acetic acid 5672.64
    dichloromethane 7478.45
    cyclohexanone 7267.63
    propylene glycol 1323.55
    isopropyl acetate 2508.97
    DMAc 3338.45
    2-ethoxyethanol 2949.78
    isopentanol 3401.71
    n-heptane 170.35
    ethyl formate 2743.36
    1,2-dichloroethane 5578.12
    n-hexanol 1990.45
    2-methoxyethanol 5359.63
    isobutyl acetate 1369.03
    tetrachloromethane 1375.12
    n-pentyl acetate 1533.04
    transcutol 9327.13
    n-heptanol 680.23
    ethylbenzene 834.72
    MIBK 1946.95
    2-propoxyethanol 2996.94
    tert-butanol 5494.43
    MTBE 4359.14
    2-butoxyethanol 1449.53
    propionic acid 3906.12
    o-xylene 865.59
    formic acid 1678.35
    diethyl ether 4376.27
    m-xylene 962.02
    p-xylene 1041.06
    chlorobenzene 2519.39
    dimethyl carbonate 786.55
    n-octane 62.53
    formamide 2779.07
    cyclopentanone 7501.99
    2-pentanone 4831.31
    anisole 1676.08
    cyclopentyl methyl ether 3888.33
    gamma-butyrolactone 6984.58
    1-methoxy-2-propanol 3772.43
    pyridine 5530.04
    3-pentanone 2814.93
    furfural 4708.96
    n-dodecane 38.25
    diethylene glycol 1836.59
    diisopropyl ether 917.2
    tert-amyl alcohol 4317.43
    acetylacetone 3829.6
    n-hexadecane 46.54
    acetophenone 1452.51
    methyl propionate 2933.06
    isopentyl acetate 2375.76
    trichloroethylene 9708.2
    n-nonanol 609.27
    cyclohexanol 3592.42
    benzyl alcohol 1424.96
    2-ethylhexanol 1132.35
    isooctanol 573.91
    dipropyl ether 1336.94
    1,2-dichlorobenzene 2070.77
    ethyl lactate 781.86
    propylene carbonate 2858.58
    n-methylformamide 4609.91
    2-pentanol 2576.43
    n-pentane 399.17
    1-propoxy-2-propanol 2168.68
    1-methoxy-2-propyl acetate 2067.77
    2-(2-methoxypropoxy) propanol 1253.89
    mesitylene 552.32
    ε-caprolactone 4873.85
    p-cymene 395.71
    epichlorohydrin 6629.19
    1,1,1-trichloroethane 5076.15
    2-aminoethanol 2228.28
    morpholine-4-carbaldehyde 4150.71
    sulfolane 7975.35
    2,2,4-trimethylpentane 174.28
    2-methyltetrahydrofuran 6707.29
    n-hexyl acetate 1951.66
    isooctane 127.34
    2-(2-butoxyethoxy)ethanol 2007.89
    sec-butyl acetate 1599.57
    tert-butyl acetate 2471.48
    decalin 277.83
    glycerin 1453.69
    diglyme 3496.7
    acrylic acid 3020.38
    isopropyl myristate 523.31
    n-butyric acid 5395.07
    acetyl acetate 2056.03
    di(2-ethylhexyl) phthalate 498.38
    ethyl propionate 2085.93
    nitromethane 8634.36
    1,2-diethoxyethane 2823.79
    benzonitrile 2451.1
    trioctyl phosphate 357.73
    1-bromopropane 3346.13
    gamma-valerolactone 6736.65
    n-decanol 392.8
    triethyl phosphate 514.08
    4-methyl-2-pentanol 1066.6
    propionitrile 3902.82
    vinylene carbonate 2502.38
    1,1,2-trichlorotrifluoroethane 4525.33
    DMS 1251.56
    cumene 491.88
    2-octanol 549.52
    2-hexanone 3001.21
    octyl acetate 685.3
    limonene 692.28
    1,2-dimethoxyethane 4457.6
    ethyl orthosilicate 534.76
    tributyl phosphate 558.13
    diacetone alcohol 2619.67
    N,N-dimethylaniline 945.59
    acrylonitrile 4644.04
    aniline 2538.41
    1,3-propanediol 2876.9
    bromobenzene 2693.75
    dibromomethane 5251.07
    1,1,2,2-tetrachloroethane 7506.56
    2-methyl-cyclohexyl acetate 1035.03
    tetrabutyl urea 682.09
    diisobutyl methanol 565.36
    2-phenylethanol 1215.3
    styrene 1278.36
    dioctyl adipate 837.63
    dimethyl sulfate 1430.7
    ethyl butyrate 1657.39
    methyl lactate 1106.5
    butyl lactate 1192.99
    diethyl carbonate 899.58
    propanediol butyl ether 1671.23
    triethyl orthoformate 908.42
    p-tert-butyltoluene 384.86
    methyl 4-tert-butylbenzoate 946.34
    morpholine 7335.67
    tert-butylamine 3443.98
    n-dodecanol 268.65
    dimethoxymethane 2864.59
    ethylene carbonate 2142.1
    cyrene 1016.41
    2-ethoxyethyl acetate 1952.86
    2-ethylhexyl acetate 1759.02
    1,2,4-trichlorobenzene 2336.04
    4-methylpyridine 5435.12
    dibutyl ether 1313.68
    2,6-dimethyl-4-heptanol 565.36
    DEF 4553.29
    dimethyl isosorbide 1965.03
    tetrachloroethylene 5198.33
    eugenol 1045.07
    triacetin 1406.65
    span 80 1257.5
    1,4-butanediol 992.35
    1,1-dichloroethane 5984.41
    2-methyl-1-pentanol 2150.98
    methyl formate 2744.21
    2-methyl-1-butanol 3108.67
    n-decane 80.07
    butyronitrile 4368.71
    3,7-dimethyl-1-octanol 832.34
    1-chlorooctane 522.68
    1-chlorotetradecane 154.2
    n-nonane 88.26
    undecane 52.23
    tert-butylcyclohexane 261.46
    cyclooctane 156.9
    cyclopentanol 3870.66
    tetrahydropyran 6961.62
    tert-amyl methyl ether 2537.05
    2,5,8-trioxanonane 1983.32
    1-hexene 2250.79
    2-isopropoxyethanol 1919.07
    2,2,2-trifluoroethanol 1246.34
    methyl butyrate 3282.25

    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 0.37%
Hop (China) 8007-04-3 Humulus lupulus L., fam. Cannabaceae 0.11%
Pineapple pulp Ananas comosus (L.) Merr., fam. Bromeliaceae 0.23%
Catharanthus roseus leaf Catharanthus roseus (L.) G. Don, fam. Apocynaceae 0.1%
Catharanthus roseus marcs Catharanthus roseus (L.) G. Don, fam. Apocynaceae 0.2%
Soursop, wild fruit Annona montana Macf., fam. Annonaceae 0.01%