Heneicosane

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  • Identifiers

    CAS number
    629-94-7

    Molecular formula
    C21H44

    SMILES
    CCCCCCCCCCCCCCCCCCCCC

    Retention indicies (RI)

    • Carbowax: 2100.0

  • Odor profile

    Waxy 84.26%
    Fatty 34.78%
    Oily 30.83%
    Odorless 23.23%
    Sweet 17.79%
    Fishy 17.17%
    Gassy 15.6%
    Meaty 15.07%
    Savory 13.02%
    Clean 12.76%

    Scent© AI

  • Properties

    XLogP3-AA
    11.0

    pKa est.
    9.0 (weak base)

    Molecular weight
    296.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 104.9 °F (NTP, 1992)
    • 40.4 °C

    Boiling point

    • 673.7 °F at 760 mmHg (NTP, 1992)
    • 359 °C

    Flash point est.
    168.88 ˚C

    Flash point expt.

    • 113 °C (235 °F) - closed cup

    Solubility expt.

    • In water, 2.9X10-8 mg/L at 25 °C (extrapolated)
    • Insoluble in water
    • Slightly soluble in ethanol; soluble in petroleum ether

  • Synonyms

    • HENEICOSANE
    • n-Heneicosane
    • Henicosane
    • 629-94-7
    • UNII-I93S5U5DMP
    • I93S5U5DMP
    • EINECS 211-118-9
    • MFCD00009346
    • AI3-36479
    • DTXSID9047097
    • CHEBI:32931
    • HSDB 8351
    • CH3-[CH2]19-CH3
    • Eicosane, methyl-
    • CH3-(CH2)19-CH3
    • Heneicosane; n-Heneicosane; Henicosane;
    • henicosan
    • Henicosane #
    • Heneicosane, 98%
    • Heneicosane (Standard)
    • Heneicosane, analytical standard
    • DTXCID7027097
    • HY-W089845R
    • LMFA11000572
    • AKOS015902468
    • HY-W089845
    • AS-56310
    • DB-054362
    • CS-0132444
    • H0367
    • NS00012510
    • D90848
    • Q150955
    • FD8EC3D3-E6A2-47B6-9E26-13A115192857
    • 211-118-9

  • Applications

    Heneicosane (CAS 629-94-7) is a nonpolar, low-volatility, straight-chain C21 alkane (mp ~39–41 °C) used widely as an n-alkane reference in gas chromatography/GC–MS to build Kováts/linear retention index scales and as an internal/external standard for quantitative hydrocarbon analysis in petroleum, fuels and polymers; as a reference component in studies of oil biodegradation and hydrocarbon transport; in insect chemical ecology as a synthetic cuticular hydrocarbon/pheromonal cue for behavioral assays and species identification; as a phase-change material near ~40 °C for thermal energy storage and temperature buffering in building materials, technical textiles and power electronics; and as a model compound for combustion kinetics, pyrolysis mechanisms, and for tuning melting range/viscosity in waxes and lubricating greases.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 23.05
    methanol 9.86
    isopropanol 49.65
    water 0.0
    ethyl acetate 653.61
    n-propanol 57.65
    acetone 269.68
    n-butanol 105.81
    acetonitrile 51.05
    DMF 219.6
    toluene 471.95
    isobutanol 86.34
    1,4-dioxane 692.09
    methyl acetate 268.93
    THF 2077.22
    2-butanone 429.8
    n-pentanol 87.25
    sec-butanol 109.34
    n-hexane 516.73
    ethylene glycol 1.37
    NMP 807.48
    cyclohexane 2364.99
    DMSO 287.89
    n-butyl acetate 1591.97
    n-octanol 195.84
    chloroform 1253.67
    n-propyl acetate 799.73
    acetic acid 47.19
    dichloromethane 1174.5
    cyclohexanone 1622.56
    propylene glycol 5.88
    isopropyl acetate 868.79
    DMAc 486.61
    2-ethoxyethanol 107.23
    isopentanol 188.04
    n-heptane 1705.37
    ethyl formate 152.64
    1,2-dichloroethane 1016.4
    n-hexanol 199.67
    2-methoxyethanol 97.72
    isobutyl acetate 707.66
    tetrachloromethane 573.5
    n-pentyl acetate 1150.72
    transcutol 1002.25
    n-heptanol 183.22
    ethylbenzene 375.21
    MIBK 772.38
    2-propoxyethanol 250.5
    tert-butanol 198.89
    MTBE 778.48
    2-butoxyethanol 265.88
    propionic acid 82.64
    o-xylene 459.64
    formic acid 3.02
    diethyl ether 728.44
    m-xylene 401.57
    p-xylene 540.9
    chlorobenzene 531.31
    dimethyl carbonate 118.23
    n-octane 385.33
    formamide 7.53
    cyclopentanone 1434.06
    2-pentanone 683.15
    anisole 518.12
    cyclopentyl methyl ether 1827.22
    gamma-butyrolactone 1026.19
    1-methoxy-2-propanol 160.13
    pyridine 588.96
    3-pentanone 682.16
    furfural 504.07
    n-dodecane 118.01
    diethylene glycol 47.5
    diisopropyl ether 709.55
    tert-amyl alcohol 272.9
    acetylacetone 744.47
    n-hexadecane 153.31
    acetophenone 550.78
    methyl propionate 380.1
    isopentyl acetate 1623.01
    trichloroethylene 1401.17
    n-nonanol 234.59
    cyclohexanol 432.51
    benzyl alcohol 137.21
    2-ethylhexanol 523.95
    isooctanol 262.4
    dipropyl ether 2758.84
    1,2-dichlorobenzene 663.98
    ethyl lactate 167.21
    propylene carbonate 677.8
    n-methylformamide 41.81
    2-pentanol 174.14
    n-pentane 308.36
    1-propoxy-2-propanol 538.87
    1-methoxy-2-propyl acetate 1039.92
    2-(2-methoxypropoxy) propanol 335.97
    mesitylene 424.65
    ε-caprolactone 1216.71
    p-cymene 647.88
    epichlorohydrin 1042.01
    1,1,1-trichloroethane 1679.13
    2-aminoethanol 7.32
    morpholine-4-carbaldehyde 542.64
    sulfolane 1571.49
    2,2,4-trimethylpentane 243.7
    2-methyltetrahydrofuran 1801.67
    n-hexyl acetate 979.53
    isooctane 197.03
    2-(2-butoxyethoxy)ethanol 392.75
    sec-butyl acetate 881.0
    tert-butyl acetate 1400.35
    decalin 584.44
    glycerin 10.69
    diglyme 1233.7
    acrylic acid 43.31
    isopropyl myristate 617.42
    n-butyric acid 281.99
    acetyl acetate 447.09
    di(2-ethylhexyl) phthalate 224.28
    ethyl propionate 827.58
    nitromethane 129.55
    1,2-diethoxyethane 1464.15
    benzonitrile 238.69
    trioctyl phosphate 223.32
    1-bromopropane 1057.57
    gamma-valerolactone 1062.46
    n-decanol 168.72
    triethyl phosphate 812.94
    4-methyl-2-pentanol 188.82
    propionitrile 123.12
    vinylene carbonate 366.49
    1,1,2-trichlorotrifluoroethane 426.7
    DMS 446.56
    cumene 322.92
    2-octanol 213.01
    2-hexanone 679.67
    octyl acetate 534.47
    limonene 1394.57
    1,2-dimethoxyethane 705.37
    ethyl orthosilicate 900.03
    tributyl phosphate 332.31
    diacetone alcohol 602.54
    N,N-dimethylaniline 461.2
    acrylonitrile 81.61
    aniline 229.38
    1,3-propanediol 26.02
    bromobenzene 820.31
    dibromomethane 986.11
    1,1,2,2-tetrachloroethane 1614.45
    2-methyl-cyclohexyl acetate 1225.27
    tetrabutyl urea 491.36
    diisobutyl methanol 675.41
    2-phenylethanol 204.68
    styrene 385.76
    dioctyl adipate 687.52
    dimethyl sulfate 259.13
    ethyl butyrate 1967.2
    methyl lactate 87.82
    butyl lactate 415.32
    diethyl carbonate 949.05
    propanediol butyl ether 124.81
    triethyl orthoformate 1700.96
    p-tert-butyltoluene 655.17
    methyl 4-tert-butylbenzoate 664.3
    morpholine 684.75
    tert-butylamine 232.56
    n-dodecanol 140.79
    dimethoxymethane 310.74
    ethylene carbonate 438.6
    cyrene 297.97
    2-ethoxyethyl acetate 851.16
    2-ethylhexyl acetate 1627.14
    1,2,4-trichlorobenzene 724.06
    4-methylpyridine 613.41
    dibutyl ether 1658.13
    2,6-dimethyl-4-heptanol 675.41
    DEF 822.85
    dimethyl isosorbide 1078.29
    tetrachloroethylene 928.22
    eugenol 310.82
    triacetin 803.13
    span 80 353.14
    1,4-butanediol 11.09
    1,1-dichloroethane 900.86
    2-methyl-1-pentanol 161.67
    methyl formate 43.01
    2-methyl-1-butanol 157.01
    n-decane 309.12
    butyronitrile 216.82
    3,7-dimethyl-1-octanol 376.99
    1-chlorooctane 675.21
    1-chlorotetradecane 245.58
    n-nonane 344.42
    undecane 175.95
    tert-butylcyclohexane 441.97
    cyclooctane 845.1
    cyclopentanol 338.28
    tetrahydropyran 1749.83
    tert-amyl methyl ether 842.26
    2,5,8-trioxanonane 702.89
    1-hexene 534.79
    2-isopropoxyethanol 157.06
    2,2,2-trifluoroethanol 25.09
    methyl butyrate 976.24

    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
Cassie absolute (blossom) 8023-82-3 Acacia farnesiana (L.) Willd., fam. Mimosaceae (Leguminosae) 0.88%
Narcissus tazetta absolute 2 8023-75-4 Narcissus tazetta L., fam. Amaryllidaceae 1.2%
Rue (Malaysia) 1 8014-29-7 Ruta graveolens L., fam. Rutaceae 0.05%
Apple flower Malus arnoldiana (Rehd) Sarg. var. Redgold, fam. Rosaceae 1.14%
Jonquil (Japan) 8023-75-4 Narcissus jonquilla L., fam. Amaryllidaceae 1.27%
Seafennel 89997-98-8 Crithmum maritimum L., fam. Apiaceae (Umbelliferae) 0.01%
Daphne genkwa Daphne genkwa Sieb. et Zucc., fam. Thymelaeaceae 0.01%
Geranium (Bulgaria) 8000-46-2 Pelargonium graveolens l'Herit. ex Aiton, fam. Geraniaceae 0.1%
Rose headspace 1 8007-01-0 Rosa damascena Mill., cv. Othello, fam. Rosaceae 0.44%
Mustard, flowers 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 0.1%
Mustard, leaves & stems 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 0.01%
Mustard, root 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 0.05%
Rhus coriaria Rhus coriaria L., fam. Anarcadiaceae 0.05%
Lemon leaf (petitgrain) (Russia) 84929-31-7 Citrus limon (L.) Burm. f., fam. Rutaceae 0.2%
Meyer lemon leaf (Russia) 1 Citrus limon x Citrus sinensis, fam. Rutaceae 0.52%
Oenothera odorata flower concrete (China) Oenothera odorata Jacq., fam. Onagraceae 3.67%
Rosa centifolia (Poland) Rosa centifolia L., fam. Rosaceae 6.34%
Jasmine azoricum concrete Jasminum azoricum L., fam. Oleaceae 1.5%
Jasmine sambac (France) concrete Jasminum sambac (L.) Aiton, fam. Oleaceae 0.3%
Nicotiana rustica flower Nicotiana rustica L, subgenus Rustica, var. brasilia, fam. Solanaceae 0.05%
Nicotiana forgetiana flower Nicotiana forgetiana Hort. ex Hensley (subgenus Petunioides), Solanaceae 6.07%
Alseuosmia macrophylla Alseuosmia macrophylla A. Cunn, fam. Alseuosmiaceae 0.5%
Fagraea berteriana flower Fagraea berteriana A. Gray ex Benth., fam. Potaliaceae 2.74%
Rhubarb root Rheum palmatum L., fam. Polygonaceae 0.01%
Rosa odorata (China) Rosa odorata Sweet, fam. Rosaceae 4.7%
Acacia confusa flower (China) Acacia confusa Merr., fam. Mimosaceae (Leguminosae) 9.7%
Narcissus tazetta (var. chinensis) 8023-75-4 Narcissus tazetta L., var. chinensis, fam. Amaryllidaceae 2.35%
Rose (Turkey) 4 8007-01-7 Rosa damascena Mill., fam. Rosaceae 2.95%
Rosa rugosa (China) 1 Rosa rugosa Thunb. (hybrids), fam. Rosaceae 1.0%
Rose (India) 1 8007-01-7 Rosa damascena Mill., fam. Rosaceae 6.69%
Rose (Turkey) 5 8007-01-0 Rosa damascena Mill., fam. Rosaceae 5.0%
Rose (China) 2 8007-01-7 Rosa damascena Mill., fam. Rosaceae 1.2%
Rose absolute 8007-01-7 Rosa centifolia L., fam. Rosaceae 0.5%
Keora (India) 4 Pandanus odoratissimus L. (P. fascicularis Lam.), fam. Pandanaceae 0.01%
Solanum stuckertii flower Solanum stuckertii Bitter, fam. Solanaceae 1.16%
Solanum incisum flower Solanum incisum Griseb., fam. Solanaceae 1.22%
Rose (Bulgaria) 4a 8007-01-0 Rosa damascena Mill., fam. Rosaceae 3.4%
Rose (Bulgaria) 4b 8007-01-0 Rosa damascena Mill., fam. Rosaceae 1.7%
Rose (Bulgaria) 4c 8007-01-0 Rosa damascena Mill., fam. Rosaceae 12.0%
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) 0.01%
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) 0.05%
Premna serratifolia flower bud Premna serratifolia L. (P.obtusifolia Br.R., P.taitensis Sch.),Verbenaceae 0.1%
Rose (Turkey) 7 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.5%
Couroupita guianensis flower (Brazil) Couroupita guainensis Auble., fam. Lecythidaceae 1.6%
Mullilam leaf (India) Zanthoxylum rhetsa D.C. syn. Z. limonella (Dennst.) Alston, fam. Rutaceae 0.9%
Rosemary (Morocco) 2 8000-25-7 Rosmarinus officinalis L., fam. Lamiaceae (Labiatae) 0.05%
Acacia caven flower Acacia caven (Mol.) Mol., fam. Mimosaceae (Leguminosae) 13.5%