Hexadecan-2-one

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  • Identifiers

    CAS number
    18787-63-8

    Molecular formula
    C16H32O

    SMILES
    CCCCCCCCCCCCCCC(=O)C

    Retention indicies (RI)

    • Carbowax: 2092.0

  • Odor profile

    Fatty 69.09%
    Waxy 64.29%
    Fruity 59.99%
    Oily 53.21%
    Floral 42.96%
    Dairy 41.63%
    Creamy 36.77%
    Orris 33.96%
    Fresh 33.16%
    Milky 32.91%

    Scent© AI

  • Properties

    XLogP3-AA
    6.8

    Molecular weight
    240.42 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 43 - 43.5 °C

    Boiling point

    • 317.00 to 318.00 °C. @ 760.00 mm Hg

    Flash point est.
    130.9 ˚C

  • Synonyms

    • 2-HEXADECANONE
    • Hexadecan-2-one
    • 18787-63-8
    • Methyl tetradecyl ketone
    • UNII-LW5WI8V19D
    • EINECS 242-571-0
    • LW5WI8V19D
    • BRN 1769889
    • AI3-33815
    • DTXSID10172101
    • 4-01-00-03393 (Beilstein Handbook Reference)
    • 2-Hexadecanone, 98%
    • SCHEMBL308802
    • CHEMBL3273568
    • DTXCID8094592
    • CHEBI:179359
    • LMFA12000187
    • MFCD00042873
    • AKOS009158706
    • AS-56549
    • CS-0336685
    • NS00021789
    • E78031
    • 4-01-00-03393(Beilstein handbook reference)
    • Q27283217
    • 242-571-0

  • Applications

    Hexadecan-2-one (CAS 18787-63-8) is a long-chain ketone with low volatility and a fatty–waxy odor, used mainly as an intermediate in organic synthesis (e.g., reduction to 2-hexadecanol, oxime/hydrazone formation, chain extension/olefination to build pheromone analogs, precursors to surfactants, lubricants, and wax esters), as an analytical reference/internal standard for GC–MS and as a model carbonyl in lipid-oxidation and reactivity studies, employed in fragrance work for fatty/waxy notes and mild fixative behavior, and occasionally investigated as a phase-change material and as a hydrophobizing additive in coatings and materials.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 456.65
    methanol 292.43
    isopropanol 725.78
    water 0.01
    ethyl acetate 1818.63
    n-propanol 626.24
    acetone 1249.01
    n-butanol 777.4
    acetonitrile 482.54
    DMF 980.51
    toluene 676.01
    isobutanol 644.93
    1,4-dioxane 1673.74
    methyl acetate 928.49
    THF 3360.05
    2-butanone 1545.93
    n-pentanol 548.0
    sec-butanol 788.21
    n-hexane 840.51
    ethylene glycol 18.75
    NMP 1424.3
    cyclohexane 1780.16
    DMSO 1076.45
    n-butyl acetate 2107.58
    n-octanol 442.17
    chloroform 3008.38
    n-propyl acetate 1763.1
    acetic acid 299.05
    dichloromethane 2739.81
    cyclohexanone 3238.87
    propylene glycol 76.98
    isopropyl acetate 1610.17
    DMAc 1137.02
    2-ethoxyethanol 632.43
    isopentanol 904.39
    n-heptane 741.44
    ethyl formate 592.7
    1,2-dichloroethane 2088.58
    n-hexanol 715.25
    2-methoxyethanol 765.96
    isobutyl acetate 1172.11
    tetrachloromethane 811.42
    n-pentyl acetate 1602.55
    transcutol 3028.87
    n-heptanol 425.78
    ethylbenzene 562.86
    MIBK 1318.05
    2-propoxyethanol 951.57
    tert-butanol 1194.56
    MTBE 1986.3
    2-butoxyethanol 760.92
    propionic acid 457.41
    o-xylene 560.03
    formic acid 32.76
    diethyl ether 2038.53
    m-xylene 542.27
    p-xylene 756.87
    chlorobenzene 939.77
    dimethyl carbonate 196.04
    n-octane 203.05
    formamide 68.99
    cyclopentanone 2463.38
    2-pentanone 1745.41
    anisole 798.77
    cyclopentyl methyl ether 2393.99
    gamma-butyrolactone 2026.49
    1-methoxy-2-propanol 928.74
    pyridine 1538.73
    3-pentanone 1315.25
    furfural 1278.31
    n-dodecane 85.03
    diethylene glycol 269.72
    diisopropyl ether 915.57
    tert-amyl alcohol 1070.87
    acetylacetone 1488.91
    n-hexadecane 107.82
    acetophenone 825.23
    methyl propionate 962.13
    isopentyl acetate 1936.4
    trichloroethylene 2791.29
    n-nonanol 436.73
    cyclohexanol 1430.24
    benzyl alcohol 449.85
    2-ethylhexanol 859.89
    isooctanol 476.14
    dipropyl ether 2431.31
    1,2-dichlorobenzene 1005.19
    ethyl lactate 427.4
    propylene carbonate 1234.85
    n-methylformamide 308.77
    2-pentanol 793.9
    n-pentane 431.0
    1-propoxy-2-propanol 1220.12
    1-methoxy-2-propyl acetate 1368.53
    2-(2-methoxypropoxy) propanol 647.6
    mesitylene 443.68
    ε-caprolactone 2398.05
    p-cymene 489.78
    epichlorohydrin 2165.93
    1,1,1-trichloroethane 2552.8
    2-aminoethanol 102.03
    morpholine-4-carbaldehyde 1334.3
    sulfolane 2397.4
    2,2,4-trimethylpentane 202.98
    2-methyltetrahydrofuran 3039.49
    n-hexyl acetate 1634.57
    isooctane 164.88
    2-(2-butoxyethoxy)ethanol 917.5
    sec-butyl acetate 1504.53
    tert-butyl acetate 1882.38
    decalin 490.76
    glycerin 102.5
    diglyme 1915.23
    acrylic acid 229.33
    isopropyl myristate 659.21
    n-butyric acid 1322.86
    acetyl acetate 855.1
    di(2-ethylhexyl) phthalate 351.73
    ethyl propionate 1523.0
    nitromethane 657.06
    1,2-diethoxyethane 2128.72
    benzonitrile 769.05
    trioctyl phosphate 299.93
    1-bromopropane 1960.48
    gamma-valerolactone 2521.95
    n-decanol 300.43
    triethyl phosphate 672.92
    4-methyl-2-pentanol 530.3
    propionitrile 778.26
    vinylene carbonate 808.63
    1,1,2-trichlorotrifluoroethane 1189.67
    DMS 699.61
    cumene 416.34
    2-octanol 421.99
    2-hexanone 1566.18
    octyl acetate 686.96
    limonene 1018.15
    1,2-dimethoxyethane 1995.31
    ethyl orthosilicate 714.4
    tributyl phosphate 435.28
    diacetone alcohol 1178.86
    N,N-dimethylaniline 583.57
    acrylonitrile 591.32
    aniline 593.05
    1,3-propanediol 262.48
    bromobenzene 1163.39
    dibromomethane 2194.34
    1,1,2,2-tetrachloroethane 3009.47
    2-methyl-cyclohexyl acetate 1184.48
    tetrabutyl urea 594.77
    diisobutyl methanol 664.26
    2-phenylethanol 503.96
    styrene 647.44
    dioctyl adipate 823.76
    dimethyl sulfate 369.14
    ethyl butyrate 1965.6
    methyl lactate 272.56
    butyl lactate 805.31
    diethyl carbonate 955.48
    propanediol butyl ether 508.64
    triethyl orthoformate 1365.25
    p-tert-butyltoluene 463.77
    methyl 4-tert-butylbenzoate 781.6
    morpholine 2282.12
    tert-butylamine 1000.15
    n-dodecanol 229.19
    dimethoxymethane 811.68
    ethylene carbonate 935.78
    cyrene 512.79
    2-ethoxyethyl acetate 1294.28
    2-ethylhexyl acetate 1651.21
    1,2,4-trichlorobenzene 1110.36
    4-methylpyridine 1529.59
    dibutyl ether 1925.54
    2,6-dimethyl-4-heptanol 664.26
    DEF 1758.46
    dimethyl isosorbide 1301.7
    tetrachloroethylene 1918.55
    eugenol 554.38
    triacetin 1141.0
    span 80 720.3
    1,4-butanediol 98.02
    1,1-dichloroethane 2188.91
    2-methyl-1-pentanol 605.55
    methyl formate 198.7
    2-methyl-1-butanol 765.02
    n-decane 215.65
    butyronitrile 1100.21
    3,7-dimethyl-1-octanol 614.62
    1-chlorooctane 709.54
    1-chlorotetradecane 233.31
    n-nonane 241.85
    undecane 124.78
    tert-butylcyclohexane 382.9
    cyclooctane 473.33
    cyclopentanol 1158.91
    tetrahydropyran 3665.53
    tert-amyl methyl ether 1520.27
    2,5,8-trioxanonane 1105.82
    1-hexene 1409.78
    2-isopropoxyethanol 666.38
    2,2,2-trifluoroethanol 102.01
    methyl butyrate 2002.29

    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
Narcissus tazetta absolute 2 8023-75-4 Narcissus tazetta L., fam. Amaryllidaceae 0.1%
Rue (Cuba) 8014-29-7 Ruta graveolens L., fam. Rutaceae 0.36%
Cinnamon flower (India) 8007-80-5 Cinnamomum zeylanicum Blume (C. verum L. Presl), fam. Lauraceae 0.71%
Sage, ssp. altissima (Cuba) Salvia officinalis L. ssp. altissima, fam. Lamiaceae (Labiatae) 0.2%
Asafoetida headspace 9000-04-8 Ferula assafoetida L., fam. Apiaceae (Umbelliferae) 0.02%