2-Octanone

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  • Identifiers

    CAS number
    111-13-7

    Molecular formula
    C8H16O

    SMILES
    CCCCCCC(=O)C

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • DB5: 992.57
    • Carbowax: 1281.0

  • Odor profile

    Fruity 86.53%
    Herbal 79.43%
    Green 77.61%
    Fatty 69.48%
    Cheesy 66.85%
    Ketonic 64.12%
    Earthy 63.62%
    Sweet 61.92%
    Spicy 55.51%
    Fresh 51.18%

    Scent© AI

    Odor threshold>

    • Odor Threshold Low: 248.0 [mmHg]. Odor threshold from HSDB
    • 1,304 mg/cu m = 248 ppm

  • Properties

    XLogP3-AA
    2.4

    Molecular weight
    128.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Melting point expt.

    • -16 °C
    • Liquid Molar Volume = 0.157391 cu m/kmol; IG Heat of Formation = -3.2160X10+8 J/kmol; Heat of Fusion at melting point = 2.4419X10+7 J/kmol

    Boiling point

    • 173.5
    • 173.00 to 175.00 °C. @ 760.00 mm Hg

    Flash point est.
    51.06 ˚C

    Flash point expt.

    • 125 °F (52 °C) (Closed cup)

    Solubility expt.

    • Miscible with alcohol, ether
    • 1:9-12 IN 50% ALCOHOL, 1:1-1.7 IN 70% ALCOHOL
    • Soluble in alcohol, hydrocarbons, ether, esters, etc.
    • In water, 899 mg/L at 20 °C
    • 0.899 mg/mL at 20 °C
    • 1 ml in 1 ml 95% alcohol (in ethanol)

  • Synonyms

    • 2-OCTANONE
    • Octan-2-one
    • 111-13-7
    • Hexyl methyl ketone
    • n-Hexyl methyl ketone
    • Methyl hexyl ketone
    • Methyl n-hexyl ketone
    • 2-Oxooctane
    • 2-Octanone (natural)
    • FEMA No. 2802
    • FEMA Number 2802
    • HSDB 5545
    • octanone-2
    • NSC 3712
    • EINECS 203-837-1
    • UNII-J2G84H29AF
    • BRN 0635843
    • J2G84H29AF
    • CHEBI:87434
    • AI3-05617
    • NSC-3712
    • n-C6H13COCH3
    • 2-OCTANONE [FHFI]
    • 2-OCTANONE [HSDB]
    • CHEMBL18549
    • DTXSID4021927
    • HEXYL METHYL KETONE [MI]
    • METHYL HEXYL KETONE [FCC]
    • 4-01-00-03339 (Beilstein Handbook Reference)
    • 2Oxooctane
    • Octan2one
    • octane-2-one
    • 2- octanone
    • Methyl nhexyl ketone
    • nHexyl methyl ketone
    • MFCD00009540
    • 2Octanone (natural)
    • SCHEMBL43776
    • DTXCID301927
    • 2-Octanone, analytical standard
    • 2-Octanone, >=98%, FG
    • FEMA 2802
    • Octan-2-one;Hexyl methyl ketone
    • NSC3712
    • NSC5936
    • 2-Octanone, natural, 98%, FG
    • 2-Octanone, reagent grade, 98%
    • NSC-5936
    • BBL011429
    • BDBM50028815
    • LMFA12000054
    • STL146536
    • AKOS005720775
    • CS-W011125
    • DA-16705
    • VS-02947
    • NS00012615
    • O0038
    • EN300-20060
    • E76016
    • A802298
    • Q18611679

  • Applications

    2-Octanone, also known as methyl heptyl ketone, is a straight-chain ketone with a mildly sweet, coconut-like odor that serves as a flavouring agent in food and beverages to impart creamy, cheesy, plum or toasted notes; as a fragrance ingredient and low-polarity solvent in perfumery, shampoos, deodorants and other personal-care products; as an intermediate for the synthesis of pharmaceutical and agrochemical building blocks containing pyrazole, oxime or ester motifs; as a solvent or co-solvent for alkyd resins, nitrocellulose and cellulose acetate in coatings, paints and printing inks; and as a signalling molecule investigated in microbiology for its ability to modulate fungal spore germination, offering prospects for bio-control and post-harvest preservation.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 11135.11
    methanol 13934.2
    isopropanol 9495.97
    water 2.51
    ethyl acetate 5285.15
    n-propanol 8640.41
    acetone 10986.21
    n-butanol 7691.33
    acetonitrile 6031.04
    DMF 5906.36
    toluene 2090.26
    isobutanol 5996.47
    1,4-dioxane 6680.27
    methyl acetate 3958.34
    THF 9140.17
    2-butanone 6438.8
    n-pentanol 4484.13
    sec-butanol 7236.53
    n-hexane 3560.84
    ethylene glycol 1542.46
    NMP 4358.72
    cyclohexane 2346.8
    DMSO 6467.87
    n-butyl acetate 4537.73
    n-octanol 1767.81
    chloroform 9341.05
    n-propyl acetate 3246.86
    acetic acid 5737.7
    dichloromethane 6448.36
    cyclohexanone 8023.2
    propylene glycol 2616.84
    isopropyl acetate 3204.2
    DMAc 3272.13
    2-ethoxyethanol 3565.48
    isopentanol 5970.63
    n-heptane 964.61
    ethyl formate 2644.94
    1,2-dichloroethane 4460.62
    n-hexanol 5082.35
    2-methoxyethanol 6798.52
    isobutyl acetate 1817.44
    tetrachloromethane 2352.35
    n-pentyl acetate 2210.63
    transcutol 10059.9
    n-heptanol 1569.93
    ethylbenzene 1155.86
    MIBK 2586.68
    2-propoxyethanol 5163.08
    tert-butanol 8616.79
    MTBE 6599.22
    2-butoxyethanol 2294.99
    propionic acid 4893.0
    o-xylene 1081.49
    formic acid 1605.72
    diethyl ether 7250.26
    m-xylene 1238.74
    p-xylene 1405.49
    chlorobenzene 2558.79
    dimethyl carbonate 680.73
    n-octane 285.65
    formamide 1793.18
    cyclopentanone 6991.49
    2-pentanone 5771.82
    anisole 1822.88
    cyclopentyl methyl ether 5263.6
    gamma-butyrolactone 5665.3
    1-methoxy-2-propanol 4923.98
    pyridine 5647.13
    3-pentanone 3398.23
    furfural 3794.87
    n-dodecane 132.8
    diethylene glycol 2870.53
    diisopropyl ether 1742.15
    tert-amyl alcohol 6496.37
    acetylacetone 3703.53
    n-hexadecane 153.84
    acetophenone 1387.76
    methyl propionate 2989.0
    isopentyl acetate 3330.37
    trichloroethylene 7193.14
    n-nonanol 1349.76
    cyclohexanol 6243.54
    benzyl alcohol 1600.85
    2-ethylhexanol 2768.08
    isooctanol 1213.67
    dipropyl ether 3208.05
    1,2-dichlorobenzene 1915.27
    ethyl lactate 978.89
    propylene carbonate 2810.17
    n-methylformamide 3608.14
    2-pentanol 4955.59
    n-pentane 1764.14
    1-propoxy-2-propanol 3989.01
    1-methoxy-2-propyl acetate 2451.91
    2-(2-methoxypropoxy) propanol 1611.97
    mesitylene 754.12
    ε-caprolactone 5408.07
    p-cymene 654.73
    epichlorohydrin 5160.54
    1,1,1-trichloroethane 5400.69
    2-aminoethanol 3682.65
    morpholine-4-carbaldehyde 4072.93
    sulfolane 5156.67
    2,2,4-trimethylpentane 498.99
    2-methyltetrahydrofuran 8815.45
    n-hexyl acetate 3090.52
    isooctane 363.67
    2-(2-butoxyethoxy)ethanol 2623.29
    sec-butyl acetate 2055.97
    tert-butyl acetate 3042.85
    decalin 728.86
    glycerin 2395.39
    diglyme 4222.17
    acrylic acid 3358.02
    isopropyl myristate 794.52
    n-butyric acid 7106.3
    acetyl acetate 2101.16
    di(2-ethylhexyl) phthalate 654.05
    ethyl propionate 2377.9
    nitromethane 5955.91
    1,2-diethoxyethane 3835.12
    benzonitrile 2617.09
    trioctyl phosphate 518.96
    1-bromopropane 4815.34
    gamma-valerolactone 6641.74
    n-decanol 882.23
    triethyl phosphate 627.17
    4-methyl-2-pentanol 1972.27
    propionitrile 5001.67
    vinylene carbonate 2277.58
    1,1,2-trichlorotrifluoroethane 4176.7
    DMS 1356.38
    cumene 699.95
    2-octanol 1223.79
    2-hexanone 4157.12
    octyl acetate 1000.51
    limonene 1356.66
    1,2-dimethoxyethane 5959.2
    ethyl orthosilicate 733.97
    tributyl phosphate 740.52
    diacetone alcohol 2996.15
    N,N-dimethylaniline 1054.64
    acrylonitrile 4617.54
    aniline 3123.57
    1,3-propanediol 4467.51
    bromobenzene 2570.5
    dibromomethane 5787.38
    1,1,2,2-tetrachloroethane 6384.57
    2-methyl-cyclohexyl acetate 1385.25
    tetrabutyl urea 890.76
    diisobutyl methanol 1220.11
    2-phenylethanol 1786.54
    styrene 1632.05
    dioctyl adipate 1048.47
    dimethyl sulfate 992.81
    ethyl butyrate 2279.68
    methyl lactate 1259.2
    butyl lactate 1498.85
    diethyl carbonate 1038.98
    propanediol butyl ether 2310.61
    triethyl orthoformate 1421.99
    p-tert-butyltoluene 638.99
    methyl 4-tert-butylbenzoate 1073.7
    morpholine 9221.4
    tert-butylamine 5990.53
    n-dodecanol 615.78
    dimethoxymethane 2890.34
    ethylene carbonate 2295.69
    cyrene 1052.9
    2-ethoxyethyl acetate 2087.91
    2-ethylhexyl acetate 2497.07
    1,2,4-trichlorobenzene 2004.08
    4-methylpyridine 5457.54
    dibutyl ether 2924.44
    2,6-dimethyl-4-heptanol 1220.11
    DEF 4770.07
    dimethyl isosorbide 1926.35
    tetrachloroethylene 4784.93
    eugenol 1103.26
    triacetin 1672.78
    span 80 1835.31
    1,4-butanediol 1588.72
    1,1-dichloroethane 6299.54
    2-methyl-1-pentanol 3365.11
    methyl formate 2049.36
    2-methyl-1-butanol 5415.44
    n-decane 307.25
    butyronitrile 5845.74
    3,7-dimethyl-1-octanol 1783.89
    1-chlorooctane 1137.2
    1-chlorotetradecane 326.32
    n-nonane 376.21
    undecane 188.54
    tert-butylcyclohexane 698.18
    cyclooctane 577.0
    cyclopentanol 5986.26
    tetrahydropyran 10409.33
    tert-amyl methyl ether 3905.31
    2,5,8-trioxanonane 2188.75
    1-hexene 6917.53
    2-isopropoxyethanol 2625.75
    2,2,2-trifluoroethanol 1258.43
    methyl butyrate 3665.27

    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
Boldo leaf Boldea fragrans Juss. (Peumus boldus Mol.) 0.05%
Dracocephalum kotschyi Dracocephalum kotschyi Boiss., fam. Lamiaceae (Labiatae) 0.1%
Rue (Malaysia) 2 8014-29-7 Ruta angustifolia Pers., fam. Rutaceae 0.07%
Mastic gum (Greece) 2 61789-92-2 Pistacia lentiscus L., var. Chia, fam. Anacardiaceae 0.01%
Rue (Egypt) 8014-29-7 Ruta graveolens L., fam. Rutaceae 0.4%
Rhus coriaria Rhus coriaria L., fam. Anarcadiaceae 0.01%
Zizyphus jujuba fruit (Malaysia) Zizyphus jujuba Mill. var. inermis, fam. Rhamnaceae 0.17%
Indian curry leaf tree (leaf) Murraya koenigii Spreng., fam. Rutaceae 0.01%
Fitweed leaf Eryngium foetidum L., fam. Apiaceae (Umbelliferae) 0.06%
Fitweed root Eryngium foetidum L., fam. Apiaceae (Umbelliferae) 0.21%
Rue (China) 2 8014-29-7 Ruta graveolens L., fam. Rutaceae 0.24%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.5%
Cassie absolute 1a extract 8023-82-3 Acacia farnesiana (L.) Willd., fam. Mimosaceae (Leguminosae) 0.5%
Cassie absolute 1b headspace 8023-82-3 Acacia farnesiana (L.) Willd., fam. Mimosaceae (Leguminosae) 0.05%
Ruta chalepensis (Iran) Ruta chalepensis L., fam. Rutaceae 0.1%
Croton zambesicus (Cameroon) 1a leaf Croton zambesicus Muell. Arg., fam. Euphorbiaceae 0.01%
Croton zambesicus (Cameroon) 1b root bark Croton zambesicus Muell. Arg., fam. Euphorbiaceae 0.1%
Croton zambesicus (Cameroon) 1c stem bark Croton zambesicus Muell. Arg., fam. Euphorbiaceae 0.3%