Methyl hexanoate

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  • Identifiers

    CAS number
    106-70-7

    Molecular formula
    C7H14O2

    SMILES
    CCCCCC(=O)OC

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • DB5: 929.0
    • Carbowax: 1180.86

  • Odor profile

    Fruity 98.36%
    Sweet 82.75%
    Green 77.07%
    Pineapple 73.58%
    Banana 68.3%
    Apple 66.54%
    Tropical 58.36%
    Ripe 54.65%
    Ethereal 52.19%
    Pear 50.4%

    Scent© AI

  • Properties

    XLogP3-AA
    2.5

    Molecular weight
    130.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Melting point expt.

    • -96 °F (NTP, 1992)
    • -71 °C

    Boiling point

    • 302 °F at 760 mmHg (NTP, 1992)
    • 148.00 to 150.00 °C. @ 760.00 mm Hg

    Flash point est.
    44.55 ˚C

    Flash point expt.

    • 163 °F (NTP, 1992)

    Solubility expt.

    • less than 1 mg/mL at 72 °F (NTP, 1992)
    • 1.33 mg/mL at 20 °C
    • Insoluble in water; soluble in propylene glycol and vegetable oils
    • Soluble (in ethanol)

  • Synonyms

    • METHYL HEXANOATE
    • Methyl caproate
    • 106-70-7
    • Hexanoic acid, methyl ester
    • Hexanoic Acid Methyl Ester
    • Methyl hexoate
    • Methyl n-hexanoate
    • Methyl capronate
    • Methyl hexylate
    • Caproic acid methyl ester
    • Methyl n-hexoate
    • FEMA No. 2708
    • formyl hexanoate
    • Caproic acid, methyl ester
    • NSC 5023
    • n-Caproic acid methyl ester
    • EINECS 203-425-1
    • Methyl ester of hexanoic acid
    • UNII-246364VPJS
    • BRN 1744683
    • HEXANOIC ACID,METHYL ESTER
    • NSC-5023
    • C06 FAME
    • METHYL HEXANOATE [FCC]
    • METHYL HEXANOATE [FHFI]
    • DTXSID0047616
    • CHEBI:77322
    • WE(1:0/6:0)
    • METHYL CAPROATE [USP-RS]
    • EC 203-425-1
    • 246364VPJS
    • MFCD00009510
    • Methyl-d3Hexanoate
    • METHYL CAPROATE (USP-RS)
    • Methyl caproate (natural)
    • Methyl Caproate; Methyl hexanoate; Hexanoic acid methyl ester
    • Methyl nhexanoate
    • Methyl hexanoate, 99%
    • hexanoic acid-methyl ester
    • SCHEMBL124681
    • METHYL CAPROATE [INCI]
    • DTXCID8027616
    • FEMA 2708
    • Methyl hexanoate, >=99%, FG
    • NSC5023
    • AAA10670
    • LMFA07010433
    • Methyl hexanoate, analytical standard
    • STL453686
    • AKOS000121260
    • HY-W539787
    • Methyl hexanoate, natural, >=99%, FG
    • LS-13339
    • H0111
    • NS00007593
    • S0304
    • EN300-15456
    • A801486
    • Q3135043
    • 338DD8BE-299B-44EE-816C-16C9BDD20EC6
    • Hexanoic acid-methyl ester 1000 microg/mL in n-Hexane
    • Methyl hexanoate, certified reference material, TraceCERT(R)
    • Methyl caproate, United States Pharmacopeia (USP) Reference Standard
    • 203-425-1

  • Applications

    Methyl hexanoate, CAS 106-70-7, is a fruity-smelling ester widely used in the flavor and fragrance industry to provide pineapple, apple and banana notes for candies, beverages and yogurts as well as in tobacco flavoring; it is also incorporated into perfumes and cosmetics to impart fresh, sweet top notes, utilized in agriculture as an attractant component in lures for fruit flies and other pests, employed in organic synthesis as an intermediate solvent or building block for longer-chain esters, surfactants and bio-based plasticizers, and, owing to its moderate boiling point and good biodegradability, increasingly studied as a green solvent alternative to conventional VOC-emitting solvents in paints and inks.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5276.59
    methanol 6491.96
    isopropanol 3824.04
    water 3.26
    ethyl acetate 2245.84
    n-propanol 3254.76
    acetone 3716.96
    n-butanol 2725.0
    acetonitrile 2895.12
    DMF 2969.24
    toluene 651.22
    isobutanol 2272.57
    1,4-dioxane 3760.93
    methyl acetate 1858.57
    THF 3685.47
    2-butanone 2042.88
    n-pentanol 1700.76
    sec-butanol 2555.94
    n-hexane 247.8
    ethylene glycol 702.31
    NMP 2190.28
    cyclohexane 492.28
    DMSO 2739.55
    n-butyl acetate 1494.12
    n-octanol 560.9
    chloroform 4964.46
    n-propyl acetate 1102.3
    acetic acid 4572.17
    dichloromethane 4134.98
    cyclohexanone 3012.43
    propylene glycol 936.99
    isopropyl acetate 1165.53
    DMAc 1622.35
    2-ethoxyethanol 1832.66
    isopentanol 2054.78
    n-heptane 113.63
    ethyl formate 1526.87
    1,2-dichloroethane 2308.2
    n-hexanol 1420.52
    2-methoxyethanol 3355.51
    isobutyl acetate 630.61
    tetrachloromethane 816.17
    n-pentyl acetate 793.03
    transcutol 3945.32
    n-heptanol 528.85
    ethylbenzene 348.73
    MIBK 800.43
    2-propoxyethanol 1889.12
    tert-butanol 3848.7
    MTBE 2040.55
    2-butoxyethanol 963.16
    propionic acid 2311.4
    o-xylene 403.29
    formic acid 1238.57
    diethyl ether 2136.06
    m-xylene 395.39
    p-xylene 504.81
    chlorobenzene 1138.58
    dimethyl carbonate 320.63
    n-octane 48.53
    formamide 1437.16
    cyclopentanone 2666.24
    2-pentanone 1671.27
    anisole 766.19
    cyclopentyl methyl ether 1554.55
    gamma-butyrolactone 2985.31
    1-methoxy-2-propanol 2053.9
    pyridine 2808.58
    3-pentanone 918.17
    furfural 2297.42
    n-dodecane 37.21
    diethylene glycol 1313.64
    diisopropyl ether 406.97
    tert-amyl alcohol 2569.27
    acetylacetone 1457.32
    n-hexadecane 42.49
    acetophenone 663.98
    methyl propionate 1112.34
    isopentyl acetate 1138.67
    trichloroethylene 4243.28
    n-nonanol 457.51
    cyclohexanol 2280.55
    benzyl alcohol 791.42
    2-ethylhexanol 735.31
    isooctanol 420.3
    dipropyl ether 686.0
    1,2-dichlorobenzene 860.99
    ethyl lactate 391.13
    propylene carbonate 1414.27
    n-methylformamide 1916.91
    2-pentanol 1584.12
    n-pentane 241.28
    1-propoxy-2-propanol 1255.54
    1-methoxy-2-propyl acetate 885.28
    2-(2-methoxypropoxy) propanol 702.52
    mesitylene 252.11
    ε-caprolactone 2436.11
    p-cymene 223.2
    epichlorohydrin 3034.52
    1,1,1-trichloroethane 2381.03
    2-aminoethanol 1590.67
    morpholine-4-carbaldehyde 2221.15
    sulfolane 2537.13
    2,2,4-trimethylpentane 103.91
    2-methyltetrahydrofuran 3199.97
    n-hexyl acetate 1019.08
    isooctane 72.85
    2-(2-butoxyethoxy)ethanol 1095.01
    sec-butyl acetate 707.1
    tert-butyl acetate 1009.49
    decalin 144.08
    glycerin 1003.27
    diglyme 1844.56
    acrylic acid 1815.26
    isopropyl myristate 303.63
    n-butyric acid 3347.16
    acetyl acetate 1106.05
    di(2-ethylhexyl) phthalate 310.42
    ethyl propionate 817.0
    nitromethane 4295.68
    1,2-diethoxyethane 1329.48
    benzonitrile 1276.24
    trioctyl phosphate 225.3
    1-bromopropane 1615.93
    gamma-valerolactone 3254.57
    n-decanol 300.67
    triethyl phosphate 282.05
    4-methyl-2-pentanol 678.46
    propionitrile 2034.27
    vinylene carbonate 1290.85
    1,1,2-trichlorotrifluoroethane 2065.99
    DMS 569.19
    cumene 227.29
    2-octanol 399.29
    2-hexanone 1091.96
    octyl acetate 412.05
    limonene 393.78
    1,2-dimethoxyethane 2505.42
    ethyl orthosilicate 291.77
    tributyl phosphate 290.77
    diacetone alcohol 1102.68
    N,N-dimethylaniline 434.73
    acrylonitrile 2234.5
    aniline 1214.28
    1,3-propanediol 2060.6
    bromobenzene 1153.52
    dibromomethane 2731.51
    1,1,2,2-tetrachloroethane 3303.26
    2-methyl-cyclohexyl acetate 539.16
    tetrabutyl urea 337.04
    diisobutyl methanol 354.2
    2-phenylethanol 756.87
    styrene 529.36
    dioctyl adipate 450.65
    dimethyl sulfate 478.96
    ethyl butyrate 816.37
    methyl lactate 532.89
    butyl lactate 558.66
    diethyl carbonate 494.75
    propanediol butyl ether 914.79
    triethyl orthoformate 505.06
    p-tert-butyltoluene 209.63
    methyl 4-tert-butylbenzoate 514.34
    morpholine 4892.87
    tert-butylamine 2318.43
    n-dodecanol 209.36
    dimethoxymethane 1211.88
    ethylene carbonate 1170.19
    cyrene 562.81
    2-ethoxyethyl acetate 920.77
    2-ethylhexyl acetate 784.78
    1,2,4-trichlorobenzene 980.72
    4-methylpyridine 2408.64
    dibutyl ether 645.22
    2,6-dimethyl-4-heptanol 354.2
    DEF 1794.75
    dimethyl isosorbide 990.64
    tetrachloroethylene 2449.39
    eugenol 587.82
    triacetin 740.72
    span 80 740.46
    1,4-butanediol 756.95
    1,1-dichloroethane 2924.74
    2-methyl-1-pentanol 1264.86
    methyl formate 1231.94
    2-methyl-1-butanol 1848.04
    n-decane 69.31
    butyronitrile 2458.99
    3,7-dimethyl-1-octanol 512.55
    1-chlorooctane 320.12
    1-chlorotetradecane 102.97
    n-nonane 70.9
    undecane 48.19
    tert-butylcyclohexane 128.8
    cyclooctane 90.64
    cyclopentanol 2342.56
    tetrahydropyran 3905.07
    tert-amyl methyl ether 1163.97
    2,5,8-trioxanonane 1111.64
    1-hexene 953.38
    2-isopropoxyethanol 1171.54
    2,2,2-trifluoroethanol 896.92
    methyl butyrate 1320.85

    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
Pteronia incana 2 Pteronia incana, fam. Asteraceae (Compositae) 0.3%
Magnolia grandiflora flower head space (China) 93062-76-1 Magnolia grandiflora L., fam. Magnoliaceae 2.0%
Michelia alba flower absolute (China) Michelia alba DC., fam. Magnoliaceae 1.03%
Genet headspace 2 8023-80-1 Spartium junceum L., fam. Leguminosae (Papilionaceae) 0.03%
Michelia balansae flower headspace (China) Michelia balansae (A. DC.) Dandy, fam. Magnoliaceae 0.21%
Chaenomeles speciosa (Flowering Quince) Chaenameles speciosa Nakai, fam. Rosaceae 6.04%
Chenopodium ambrosioides Chenopodium ambrosioides L., fam. Chenopodiaceae 0.06%
Otostegia fruticosa Otostegia fruticosa Forssk., fam. Lamiaceae (Labiatae) 0.01%
Cyphomandra betacea fruit Cyphomandra betacea Sendtn., fam. Solanaceae (tree tomato, tamarillo) 8.6%
Astrocarium vulgare fruit Astrocarium vulgare Mart., fam. Arecaceae 2.0%
Guava fruit (Reunion island) 91770-12-6 Psidium guajava L., fam. Myrtaceae 0.1%
Guava fruit headspace (Reunion island) 91770-12-6 Psidium guajava L., fam. Myrtaceae 0.2%
Bacuri fruit (Brazil) Platonia insignis M., fam. Guttiferae 0.4%
Genipap fruit (Brazil) Genipa americana L., fam. Rubiaceae 1.1%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.8%
Carob bean powder 2a raw 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.3%
Carob bean powder 2b roasted 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.3%
Pineapple pulp Ananas comosus (L.) Merr., fam. Bromeliaceae 8.07%
Soursop, fruit Annona muricata L., fam. Annonaceae 0.2%
Baga fruit Annona glabra L., fam. Annonaceae 0.3%
Soursop, wild fruit Annona montana Macf., fam. Annonaceae 7.5%
Banana passa headspace extract (Brazil) 89957-82-4 Musa cavendishii cultivar nanica, fam. Musaceae 0.05%