Methyl Octanoate

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  • Identifiers

    CAS number
    111-11-5

    Molecular formula
    C9H18O2

    SMILES
    CCCCCCCC(=O)OC

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 1125.0
    • Carbowax: 1380.4

  • Odor profile

    Fruity 94.24%
    Green 81.09%
    Sweet 76.85%
    Waxy 72.12%
    Fatty 63.38%
    Winey 61.4%
    Floral 57.96%
    Oily 48.74%
    Pineapple 48.28%
    Banana 48.24%

    Scent© AI

  • Properties

    XLogP3-AA
    3.6

    Molecular weight
    158.24 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Melting point expt.

    • -40 °C

    Boiling point

    • 192.9 °C @ 760 mm Hg
    • 194.00 to 195.00 °C. @ 760.00 mm Hg

    Flash point est.
    67.29 ˚C

    Solubility expt.

    • Insoluble in water; very soluble in alcohol, ether
    • In water, 64.4 mg/l @ 20 °C
    • 0.0644 mg/mL at 20 °C
    • soluble in alcohol; insoluble in water

  • Synonyms

    • Methyl octanoate
    • 111-11-5
    • Methyl caprylate
    • Caprylic acid methyl ester
    • Methyl n-octanoate
    • OCTANOIC ACID, METHYL ESTER
    • Uniphat A20
    • Octanoic acid methyl ester
    • Methyl octylate
    • Methyl caprylate (natural)
    • FEMA No. 2728
    • formyl octanoate
    • HSDB 5544
    • Methyl ester octanoic acid
    • NSC 3710
    • EINECS 203-835-0
    • UNII-7MO740X6QL
    • MFCD00009551
    • BRN 1752270
    • DTXSID2026864
    • CHEBI:87432
    • AI3-01979
    • NSC-3710
    • octanoic acid-methyl ester
    • C08 FAME
    • Caprylic acid, methyl ester
    • n-Caprylic acid methyl ester
    • Methyl ester of octanoic acid
    • 7MO740X6QL
    • DTXCID606864
    • METHYL OCTANOATE [FHFI]
    • WE(1:0/8:0)
    • EC 203-835-0
    • METHYL CAPRYLATE [USP-RS]
    • 4-02-00-00986 (Beilstein Handbook Reference)
    • OCTANOIC ACID, METHYL ESTER [HSDB]
    • n-Octanoic Acid Methyl Ester
    • METHYL CAPRYLATE (USP-RS)
    • CAS-111-11-5
    • methyloctanoate
    • Methyl Caprylate; Octanoic acid methyl ester; Methyl octanoate
    • Methyl noctanoate
    • methyl octanoic acid
    • Methyl caprylic acid
    • Caprylate methyl ester
    • Octanoate methyl ester
    • Methyl octanoate, 99%
    • PASTELL M 08
    • UNIPHAT A 20
    • Methyl octanoate (Standard)
    • SCHEMBL27416
    • Methyl octanoate, 99%, FG
    • METHYL CAPRYLATE [INCI]
    • CHEMBL3183908
    • MSK1806
    • NSC3710
    • HY-W087943R
    • UYB79891
    • Tox21_201470
    • Tox21_300557
    • BBL011470
    • LMFA07010446
    • Methyl octanoate, analytical standard
    • STL146582
    • AKOS005721017
    • HY-W087943
    • Octanoic acid methyl ester (FAME MIX)
    • NCGC00163978-01
    • NCGC00163978-02
    • NCGC00163978-03
    • NCGC00254484-01
    • NCGC00259021-01
    • AS-56805
    • DB-003612
    • CS-0128781
    • NS00007708
    • O0033
    • S0306
    • EN300-7110910
    • Q3348789
    • 1A56EE3E-501F-4327-A796-0B21C0CBD8BF
    • Methyl octanoate, certified reference material, TraceCERT(R)
    • Methyl caprylate, United States Pharmacopeia (USP) Reference Standard
    • 203-835-0

  • Applications

    Methyl octanoate (also known as methyl caprylate, CAS 111-11-5) is widely employed as a food-grade flavour additive with a rich fruity-fatty coconut-milk nuance, as a fragrance ingredient in essential-oil blends and fine perfumes, as an enhancer in candies, beverages and baked goods, while acting as an inert hydrophobic solvent in inks, coatings and cosmetics, a synthetic intermediate for plasticizers, surfactants and emollients, a lubricant additive for engine oils and medical devices, a model ester for combustion kinetics and catalytic studies in biodiesel research, a calibration and analytical standard in GC-MS/LC-MS, and a precursor for pheromone and bio-pesticide formulations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 8826.08
    methanol 10518.82
    isopropanol 7649.86
    water 0.27
    ethyl acetate 6501.53
    n-propanol 6381.27
    acetone 12329.08
    n-butanol 5196.93
    acetonitrile 7206.11
    DMF 6826.95
    toluene 1727.68
    isobutanol 4603.83
    1,4-dioxane 6490.64
    methyl acetate 4447.47
    THF 7881.23
    2-butanone 6935.63
    n-pentanol 3340.69
    sec-butanol 5512.22
    n-hexane 994.57
    ethylene glycol 693.5
    NMP 3903.54
    cyclohexane 1026.21
    DMSO 8603.07
    n-butyl acetate 4187.55
    n-octanol 970.95
    chloroform 8166.16
    n-propyl acetate 3908.84
    acetic acid 5124.27
    dichloromethane 7783.45
    cyclohexanone 7922.62
    propylene glycol 1368.2
    isopropyl acetate 3604.06
    DMAc 3114.93
    2-ethoxyethanol 3443.28
    isopentanol 4317.51
    n-heptane 275.05
    ethyl formate 3021.15
    1,2-dichloroethane 5713.95
    n-hexanol 2695.24
    2-methoxyethanol 5892.79
    isobutyl acetate 1799.36
    tetrachloromethane 1396.71
    n-pentyl acetate 1983.77
    transcutol 9651.69
    n-heptanol 925.29
    ethylbenzene 904.34
    MIBK 2471.74
    2-propoxyethanol 3567.92
    tert-butanol 8024.0
    MTBE 6323.49
    2-butoxyethanol 1756.87
    propionic acid 3846.78
    o-xylene 891.37
    formic acid 1058.07
    diethyl ether 6791.82
    m-xylene 1042.79
    p-xylene 1114.17
    chlorobenzene 2352.16
    dimethyl carbonate 680.65
    n-octane 105.63
    formamide 1800.93
    cyclopentanone 6793.14
    2-pentanone 5811.99
    anisole 1687.47
    cyclopentyl methyl ether 4567.13
    gamma-butyrolactone 6334.64
    1-methoxy-2-propanol 4334.13
    pyridine 5661.12
    3-pentanone 3246.79
    furfural 3929.03
    n-dodecane 61.29
    diethylene glycol 1994.9
    diisopropyl ether 1361.46
    tert-amyl alcohol 5674.99
    acetylacetone 4129.34
    n-hexadecane 73.77
    acetophenone 1392.17
    methyl propionate 3402.42
    isopentyl acetate 3034.49
    trichloroethylene 8818.21
    n-nonanol 793.25
    cyclohexanol 4438.34
    benzyl alcohol 1421.69
    2-ethylhexanol 1563.58
    isooctanol 793.79
    dipropyl ether 2067.93
    1,2-dichlorobenzene 1840.57
    ethyl lactate 863.92
    propylene carbonate 2662.2
    n-methylformamide 3992.08
    2-pentanol 3505.92
    n-pentane 579.14
    1-propoxy-2-propanol 2880.12
    1-methoxy-2-propyl acetate 2501.21
    2-(2-methoxypropoxy) propanol 1336.48
    mesitylene 629.65
    ε-caprolactone 5318.48
    p-cymene 458.28
    epichlorohydrin 6551.82
    1,1,1-trichloroethane 5427.77
    2-aminoethanol 2157.2
    morpholine-4-carbaldehyde 3815.87
    sulfolane 5974.38
    2,2,4-trimethylpentane 216.08
    2-methyltetrahydrofuran 7712.85
    n-hexyl acetate 2310.75
    isooctane 170.32
    2-(2-butoxyethoxy)ethanol 2174.89
    sec-butyl acetate 2169.87
    tert-butyl acetate 3105.85
    decalin 355.22
    glycerin 1341.04
    diglyme 3849.68
    acrylic acid 2462.03
    isopropyl myristate 628.4
    n-butyric acid 6185.58
    acetyl acetate 2362.04
    di(2-ethylhexyl) phthalate 524.1
    ethyl propionate 2704.29
    nitromethane 7567.92
    1,2-diethoxyethane 3681.61
    benzonitrile 2428.8
    trioctyl phosphate 402.12
    1-bromopropane 4181.69
    gamma-valerolactone 6774.25
    n-decanol 515.78
    triethyl phosphate 572.97
    4-methyl-2-pentanol 1465.08
    propionitrile 4721.32
    vinylene carbonate 2329.05
    1,1,2-trichlorotrifluoroethane 4070.4
    DMS 1254.71
    cumene 532.53
    2-octanol 770.56
    2-hexanone 3746.43
    octyl acetate 793.67
    limonene 851.76
    1,2-dimethoxyethane 5624.65
    ethyl orthosilicate 614.4
    tributyl phosphate 593.56
    diacetone alcohol 2926.64
    N,N-dimethylaniline 929.11
    acrylonitrile 4946.67
    aniline 2491.68
    1,3-propanediol 3130.02
    bromobenzene 2573.8
    dibromomethane 5753.82
    1,1,2,2-tetrachloroethane 7238.55
    2-methyl-cyclohexyl acetate 1181.98
    tetrabutyl urea 711.37
    diisobutyl methanol 759.42
    2-phenylethanol 1321.38
    styrene 1348.88
    dioctyl adipate 923.83
    dimethyl sulfate 1095.78
    ethyl butyrate 2236.12
    methyl lactate 1088.73
    butyl lactate 1305.92
    diethyl carbonate 1120.2
    propanediol butyl ether 1716.52
    triethyl orthoformate 1165.4
    p-tert-butyltoluene 440.49
    methyl 4-tert-butylbenzoate 985.24
    morpholine 9552.75
    tert-butylamine 5010.15
    n-dodecanol 359.65
    dimethoxymethane 3081.09
    ethylene carbonate 2127.53
    cyrene 969.97
    2-ethoxyethyl acetate 2218.48
    2-ethylhexyl acetate 2145.72
    1,2,4-trichlorobenzene 1980.94
    4-methylpyridine 5319.02
    dibutyl ether 1962.5
    2,6-dimethyl-4-heptanol 759.42
    DEF 5226.59
    dimethyl isosorbide 1990.8
    tetrachloroethylene 4856.19
    eugenol 1029.54
    triacetin 1496.45
    span 80 1362.55
    1,4-butanediol 1083.59
    1,1-dichloroethane 6857.25
    2-methyl-1-pentanol 2808.8
    methyl formate 2223.82
    2-methyl-1-butanol 3888.73
    n-decane 130.43
    butyronitrile 5391.78
    3,7-dimethyl-1-octanol 1014.12
    1-chlorooctane 710.62
    1-chlorotetradecane 204.24
    n-nonane 145.14
    undecane 85.01
    tert-butylcyclohexane 331.74
    cyclooctane 223.36
    cyclopentanol 4419.23
    tetrahydropyran 9328.99
    tert-amyl methyl ether 3355.93
    2,5,8-trioxanonane 2164.68
    1-hexene 3369.49
    2-isopropoxyethanol 2487.22
    2,2,2-trifluoroethanol 981.26
    methyl butyrate 4214.38

    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
Clove bud (Malagasy) 8000-34-8 Eugenia caryophyllus (Spreng.) Bullock & Harrison (E.caryophyllata Thunb.) 0.01%
Schinus molle 68917-52-2 Schinus molle L., fam. Anarcadiaceae 0.7%
Hop (Neomexicanus cultivar) (USA) 8007-04-3 Humulus lupulus L., var. neomeaxicanus Nels. & Cockerell, fam. Cannabaceae 0.24%
Schinus molle berry 68917-52-2 Schinus molle L., fam. Anarcadiaceae 2.17%
Schinus molle leaf 68917-52-2 Schinus molle L., fam. Anarcadiaceae 0.01%
Orange, sweet (Japan) (oxygenated compounds) 8028-48-6 Citrus sinensis (L.) Osbeck, cultivar Fukuhara, fam. Rutaceae 0.01%
Hop (China) 8007-04-3 Humulus lupulus L., fam. Cannabaceae 0.7%
Magnolia grandiflora flower head space (China) 93062-76-1 Magnolia grandiflora L., fam. Magnoliaceae 1.78%
Genet headspace 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.03%
Dendrobium beckleri flower headspace Dendrobium beckleri Sw., fam. Orchidaceae 0.05%
Guava fruit headspace (China) 91770-12-6 Psidium guajava L., fam. Myrtaceae 2.81%
Boronia megastigma 91771-36-7 Boronia megastigma Nees., fam. Rutaceae 0.01%
Cyphomandra betacea fruit Cyphomandra betacea Sendtn., fam. Solanaceae (tree tomato, tamarillo) 0.2%
Astrocarium vulgare fruit Astrocarium vulgare Mart., fam. Arecaceae 2.1%
Genipap fruit (Brazil) Genipa americana L., fam. Rubiaceae 1.1%
Guava fruit (Cuba) 91770-12-6 Psidium guajava L., fam. Myrtaceae 0.2%
Pineapple pulp Ananas comosus (L.) Merr., fam. Bromeliaceae 10.97%
Alstonia scholaris Alstonia scholaris (L.) R.Br., fam. Apocynaceae 0.1%
Catharanthus roseus leaf Catharanthus roseus (L.) G. Don, fam. Apocynaceae 0.2%
Soursop, fruit Annona muricata L., fam. Annonaceae 0.05%
Leea guineensis (Cameroon) 1a wood Leea guineensis G. Don, fam. Leeaceae 0.3%
Baga fruit Annona glabra L., fam. Annonaceae 0.2%
Soursop, wild fruit Annona montana Macf., fam. Annonaceae 15.6%