Hexadecane

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  • Identifiers

    CAS number
    544-76-3

    Molecular formula
    C16H34

    SMILES
    CCCCCCCCCCCCCCCC

    Safety labels

    Health Hazard
    Health

    Retention indicies (RI)

    • DB5: 1600.0
    • Carbowax: 1600.0

  • Odor profile

    Waxy 78.61%
    Oily 29.02%
    Fatty 28.45%
    Sweet 27.57%
    Gassy 24.44%
    Odorless 19.68%
    Fishy 17.4%
    Meaty 15.28%
    Clean 15.05%
    Burnt 13.07%

    Scent© AI

  • Properties

    XLogP3-AA
    8.3

    pKa est.
    8.85 (weak base)

    Molecular weight
    226.44 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 64.7 °F (NTP, 1992)
    • 18.18 °C
    • 18.17 °C

    Boiling point

    • 549 °F at 760 mmHg (NTP, 1992)
    • boiling point equals 549 °F
    • 286.9 °C
    • 286.00 to 287.00 °C. @ 760.00 mm Hg

    Flash point est.
    129.86 ˚C

    Flash point expt.

    • 275 °F (NTP, 1992)
    • Flash point equals 275 °F
    • >212 °F (>100 °C)
    • 135 °C (275 °F) - closed cup

    Solubility expt.

    • In water, 2.1X10-5 mg/L at 25 °C
    • Solubility sea water: 0.00004 mg/L at 25 °C
    • Insoluble in water; slightly soluble in ethanol; soluble/miscible in ether, carbon tetrachloride
    • 9e-07 mg/mL at 25 °C

  • Synonyms

    • HEXADECANE
    • n-Hexadecane
    • 544-76-3
    • Cetane
    • n-Cetane
    • Hexadekan
    • Cetan
    • Zetan
    • CCRIS 5833
    • HSDB 6854
    • F8Z00SHP6Q
    • NSC 7334
    • EINECS 208-878-9
    • MFCD00008998
    • BRN 1736592
    • AI3-06522
    • UNII-F8Z00SHP6Q
    • DTXSID0027195
    • CHEBI:45296
    • HEXADECANE, N-
    • NSC-7334
    • PARAFOL 16-97
    • DTXCID607195
    • Hexadecane-1-D 98 atom % d
    • EC 208-878-9
    • 4-01-00-00537 (Beilstein Handbook Reference)
    • hexadecan
    • Pentadecane, methyl-
    • Hexadecane, analytical standard
    • CH3-(CH2)14-CH3
    • CH3-[CH2]14-CH3
    • CNS
    • Hexadecane; Cetane; NSC 7334; S 6 (alkane); n-Cetane; n-Hexadecane
    • Hexadecane solution
    • n-Hexadecane 10 microg/mL in Acetone
    • Hexadecane, >=99%
    • HEXADECANE [HSDB]
    • Hexadecane, p.a., 99%
    • UNII: F8Z00SHP6Q
    • Hexadecane_RamanathanGurudeeban
    • CHEMBL134994
    • QSPL 025
    • QSPL 078
    • QSPL 116
    • Hexadecane, anhydrous, >=99%
    • MSK3511
    • NSC7334
    • Hexadecane, ReagentPlus(R), 99%
    • Tox21_300485
    • LMFA11000577
    • STL453674
    • AKOS025212855
    • Hexadecane, purum, >=98.0% (GC)
    • HY-W099580
    • NCGC00164132-01
    • NCGC00164132-02
    • NCGC00254306-01
    • AS-56424
    • CAS-544-76-3
    • SY010655
    • DB-052582
    • Hexadecane, Vetec(TM) reagent grade, 98%
    • CS-0152222
    • H0066
    • NS00009955
    • S0288
    • D97389
    • A830206
    • Q150843
    • 5166841B-BF92-4A7D-8CEF-0B01B374ED0E
    • 208-878-9
    • InChI=1/C16H34/c1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2/h3-16H2,1-2H

  • Applications

    Hexadecane (CAS 544-76-3) is a straight-chain C16 alkane widely used as a reference and calibration standard in gas chromatography (for Kovats retention indices, column performance verification, and detector response normalization), as a model paraffinic hydrocarbon in combustion and fuels research (reference compound for the cetane number scale and a surrogate for diesel components), as a nonpolar solvent/carrier phase for synthesis and mechanistic studies at moderate temperatures, as a phase-change thermal storage material owing to its ~18–19 °C melting point for microencapsulated PCMs, cold-storage packs, and electronics thermal management, as a test liquid in wetting, interfacial-tension, porous-media flow and EOR studies, and as a representative compound/standard in environmental and materials science research or as a model carbon source for alkane-degrading microorganisms.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 126.53
    methanol 45.31
    isopropanol 246.57
    water 0.0
    ethyl acetate 1799.95
    n-propanol 258.14
    acetone 916.56
    n-butanol 453.65
    acetonitrile 208.36
    DMF 562.61
    toluene 1503.12
    isobutanol 331.86
    1,4-dioxane 2052.53
    methyl acetate 742.36
    THF 5247.32
    2-butanone 1298.8
    n-pentanol 342.27
    sec-butanol 449.42
    n-hexane 2476.82
    ethylene glycol 5.84
    NMP 1365.02
    cyclohexane 6767.91
    DMSO 715.67
    n-butyl acetate 4540.64
    n-octanol 555.9
    chloroform 2848.01
    n-propyl acetate 1832.3
    acetic acid 133.45
    dichloromethane 2703.77
    cyclohexanone 3845.06
    propylene glycol 24.05
    isopropyl acetate 1952.78
    DMAc 857.83
    2-ethoxyethanol 310.76
    isopentanol 719.07
    n-heptane 6259.42
    ethyl formate 407.34
    1,2-dichloroethane 2511.16
    n-hexanol 915.92
    2-methoxyethanol 303.25
    isobutyl acetate 1559.18
    tetrachloromethane 1186.91
    n-pentyl acetate 2170.64
    transcutol 2291.34
    n-heptanol 563.95
    ethylbenzene 1022.16
    MIBK 1791.28
    2-propoxyethanol 826.58
    tert-butanol 800.43
    MTBE 2549.06
    2-butoxyethanol 673.72
    propionic acid 237.73
    o-xylene 1130.91
    formic acid 6.69
    diethyl ether 2779.94
    m-xylene 1086.58
    p-xylene 1356.46
    chlorobenzene 1295.06
    dimethyl carbonate 243.29
    n-octane 1287.78
    formamide 16.69
    cyclopentanone 3010.48
    2-pentanone 1956.8
    anisole 1137.88
    cyclopentyl methyl ether 4254.45
    gamma-butyrolactone 2052.82
    1-methoxy-2-propanol 472.08
    pyridine 1737.82
    3-pentanone 1770.85
    furfural 1061.35
    n-dodecane 390.54
    diethylene glycol 158.67
    diisopropyl ether 2073.49
    tert-amyl alcohol 915.71
    acetylacetone 1651.93
    n-hexadecane 492.5
    acetophenone 1043.43
    methyl propionate 931.58
    isopentyl acetate 4070.5
    trichloroethylene 3139.14
    n-nonanol 618.3
    cyclohexanol 1376.65
    benzyl alcohol 362.89
    2-ethylhexanol 1808.68
    isooctanol 708.79
    dipropyl ether 8471.77
    1,2-dichlorobenzene 1401.26
    ethyl lactate 346.47
    propylene carbonate 1303.99
    n-methylformamide 117.04
    2-pentanol 688.08
    n-pentane 1474.02
    1-propoxy-2-propanol 1636.46
    1-methoxy-2-propyl acetate 2182.23
    2-(2-methoxypropoxy) propanol 701.41
    mesitylene 1038.28
    ε-caprolactone 2548.92
    p-cymene 1547.45
    epichlorohydrin 2365.43
    1,1,1-trichloroethane 3684.43
    2-aminoethanol 28.87
    morpholine-4-carbaldehyde 1054.63
    sulfolane 2643.12
    2,2,4-trimethylpentane 710.7
    2-methyltetrahydrofuran 4736.07
    n-hexyl acetate 1981.0
    isooctane 656.8
    2-(2-butoxyethoxy)ethanol 881.84
    sec-butyl acetate 1868.69
    tert-butyl acetate 2838.31
    decalin 1634.8
    glycerin 33.91
    diglyme 2381.38
    acrylic acid 120.26
    isopropyl myristate 1260.54
    n-butyric acid 763.21
    acetyl acetate 987.45
    di(2-ethylhexyl) phthalate 445.33
    ethyl propionate 1828.29
    nitromethane 310.88
    1,2-diethoxyethane 3896.42
    benzonitrile 674.76
    trioctyl phosphate 467.69
    1-bromopropane 3304.01
    gamma-valerolactone 2117.21
    n-decanol 456.06
    triethyl phosphate 1429.5
    4-methyl-2-pentanol 613.54
    propionitrile 486.52
    vinylene carbonate 715.72
    1,1,2-trichlorotrifluoroethane 867.82
    DMS 808.87
    cumene 793.1
    2-octanol 600.62
    2-hexanone 1855.31
    octyl acetate 1103.39
    limonene 3421.27
    1,2-dimethoxyethane 1817.78
    ethyl orthosilicate 1687.94
    tributyl phosphate 692.46
    diacetone alcohol 1277.43
    N,N-dimethylaniline 989.18
    acrylonitrile 307.46
    aniline 707.75
    1,3-propanediol 93.27
    bromobenzene 1985.42
    dibromomethane 2514.55
    1,1,2,2-tetrachloroethane 3454.85
    2-methyl-cyclohexyl acetate 2445.37
    tetrabutyl urea 957.25
    diisobutyl methanol 1962.34
    2-phenylethanol 582.45
    styrene 1108.22
    dioctyl adipate 1267.82
    dimethyl sulfate 445.63
    ethyl butyrate 4637.13
    methyl lactate 189.71
    butyl lactate 779.56
    diethyl carbonate 2063.98
    propanediol butyl ether 309.53
    triethyl orthoformate 3521.21
    p-tert-butyltoluene 1591.76
    methyl 4-tert-butylbenzoate 1103.79
    morpholine 2093.05
    tert-butylamine 989.93
    n-dodecanol 389.36
    dimethoxymethane 781.58
    ethylene carbonate 884.15
    cyrene 517.87
    2-ethoxyethyl acetate 1513.39
    2-ethylhexyl acetate 3968.43
    1,2,4-trichlorobenzene 1445.87
    4-methylpyridine 1755.03
    dibutyl ether 4609.73
    2,6-dimethyl-4-heptanol 1962.34
    DEF 1869.4
    dimethyl isosorbide 1809.21
    tetrachloroethylene 1969.34
    eugenol 595.91
    triacetin 1270.11
    span 80 744.61
    1,4-butanediol 37.96
    1,1-dichloroethane 2339.74
    2-methyl-1-pentanol 546.63
    methyl formate 109.59
    2-methyl-1-butanol 572.83
    n-decane 915.0
    butyronitrile 860.48
    3,7-dimethyl-1-octanol 1007.34
    1-chlorooctane 1701.22
    1-chlorotetradecane 641.33
    n-nonane 1103.45
    undecane 553.53
    tert-butylcyclohexane 1283.25
    cyclooctane 2467.51
    cyclopentanol 998.59
    tetrahydropyran 5422.5
    tert-amyl methyl ether 2312.64
    2,5,8-trioxanonane 1313.38
    1-hexene 2489.89
    2-isopropoxyethanol 415.89
    2,2,2-trifluoroethanol 45.98
    methyl butyrate 2222.42

    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
Indian dill Anethum sowa Roxb., fam. Apiaceae (Umbelliferae) 0.05%
Peppermint (Greece) 1 8006-90-4 Mentha piperita L., fam. Lamiaceae (Labiatae) 0.6%
Rose (Bulgaria) 1 8007-01-0 Rosa damascena Mill., fam. Rosaceae 1.76%
Rose (Turkey) 1 8007-01-0 Rosa damascena Mill., fam. Rosaceae 2.7%
Rose (Turkey) 2 8007-01-0 Rosa damascena Mill., fam. Rosaceae 1.0%
Daphne genkwa Daphne genkwa Sieb. et Zucc., fam. Thymelaeaceae 0.01%
Thyme 3 8007-46-3 Thymus vulgaris L., fam. Lamiaceae (Labiatae) 0.02%
Thyme 4 8007-46-3 Thymus vulgaris L., fam. Lamiaceae (Labiatae) 0.1%
Kaempferia galanga rhizome (Malaysia) Kaempferia galanga L. (Alpinia sessilis Kon.), fam. Zingiberaceae 0.23%
Mustard, flowers 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 0.4%
Mustard, leaves & stems 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 0.1%
Mustard, root 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 0.01%
Mimusops elengi flower headspace Mimusops elengi L., fam. Sapotaceae 0.11%
Jasmine (China) 1 8022-96-6 Jasminum officinale var. grandiflorum L., fam. Oleaceae 0.13%
Pistacia vera fruit hull (Turkey) Pistacia vera L., fam. Anacardiaceae 0.04%
Rhubarb root Rheum palmatum L., fam. Polygonaceae 0.01%
Minthostachys spicata Minthostachys spicata (Benth.) Epl., fam Lamiaceae (Labiatae) 0.01%
Mentha longifolia (Lithuania) 90063-99-3 Mentha longifolia (L.) Hudson, fam. Lamiaceae (Labiatae) 0.01%
Boronia megastigma 91771-36-7 Boronia megastigma Nees., fam. Rutaceae 0.04%
Lavender (Lithuania) 8000-28-0 Lavandula angustifolia Mill., fam. Lamiaceae (Labiatae) 0.1%
Rose (Turkey) 4 8007-01-7 Rosa damascena Mill., fam. Rosaceae 0.07%
Phalaenopsis schilleriana headspace Phalaenopsis schilleriana Rehb. f., fam. Orchidaceae 0.2%
Aristolochia brevipes Aristolochia brevipes Benth., fam. Aristolochiaceae 2.0%
Cabore (Brazil) Micrastur ruficolis, fam. Leguminosae (so-called: officially unknown) 0.2%
Fenugreek 1a headspace 84625-40-1 Trigonella foenum-graecum L., fam. Leguminosae 2.5%
Fenugreek 1b steamdistillate 84625-40-1 Trigonella foenum-graecum L., fam. Leguminosae 2.5%
Fenugreek 1c extract 84625-40-1 Trigonella foenum-graecum L., fam. Leguminosae 2.5%
Phaeomeria speciosa Phaeomeria speciosa Koord., (Etlingera elatior (Jack) R.M. Smith), Zingib. 0.06%
Basil (Australia) 2a cultivar Reunion 8015-73-4 Ocimum basilicum L. cultivar Reunion, fam. Lamiaceae (Labiatae) 0.01%
Basil (Australia) 2b cultivar Cinnamon 8015-73-4 Ocimum basilicum L. cultivar Cinnamon, fam. Lamiaceae (Labiatae) 0.01%
Basil (Australia) 2c cultivar Anise 8015-73-4 Ocimum basilicum L. cultivar Anise, fam. Lamiaceae (Labiatae) 0.35%
Basil (Australia) 2d cultivar Dark opal 8015-73-4 Ocimum basilicum L. cultivar Dark opal, fam. Lamiaceae (Labiatae) 0.01%
Basil (Australia) 2e cultivar Bush 8015-73-4 Ocimum basilicum L. cultivar Bush, fam. Lamiaceae (Labiatae) 0.3%
Premna serratifolia flower bud Premna serratifolia L. (P.obtusifolia Br.R., P.taitensis Sch.),Verbenaceae 0.05%
Ketaki (India) Pandanus fascicularis Lam., var. Ketaki, fam. Pandanaceae 0.2%
Mullilam leaf (India) Zanthoxylum rhetsa D.C. syn. Z. limonella (Dennst.) Alston, fam. Rutaceae 1.0%
Alpinia laosensis (Vietnam) Alpinia laosensis Gagnep., fam. Zingiberaceae 0.8%
Nepeta persica (Iran) Nepeta persica Boiss, fam. Lamiaceae (Labiatae) 0.3%
Lantana camara (India) 1a leaf 90046-17-6 Lantana camara L., fam. Verbenaceae 0.1%
Dialium guineense fruit Dialium guineense Wild., fam. Cesalpinaceae 6.3%
Fumana thymifolia Fumana thymifolia (L.) Spach ex Webb, fam. Cistaceae 2.8%
Carrot umbel (Poland) 8015-88-1 Daucus carota L. ssp. carota, fam. Apiaceae (Umbelliferae) 0.01%
Eupatorium cannabinum Eupatorium cannabinum L. ssp. cannabinum, fam. Astercaceae (Compositae) 0.05%
Catharanthus roseus leaf Catharanthus roseus (L.) G. Don, fam. Apocynaceae 0.1%
Catharanthus roseus marcs Catharanthus roseus (L.) G. Don, fam. Apocynaceae 0.1%
Lippia alba (Guatemala) Lippia alba (Mill.) N.E. Brown, fam. Verbenaceae 0.05%
Oregano, mexican (Guatemala) Lippia graveolens HBK., fam. Verbenaceae 0.05%
Yarrow (India) 84082-83-7 Achillea millefolium L., fam. Asteraceae (Compositae) 0.7%
Rocket leaf 1 Eruca sativa L., fam. Brassicaceae 0.01%
Cerastium candidissimum (Greece) Cerastium candidissimum Correns, fam. Caryophyllaceae 0.7%