Docosane

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  • Identifiers

    CAS number
    629-97-0

    Molecular formula
    C22H46

    SMILES
    CCCCCCCCCCCCCCCCCCCCCC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Waxy 84.69%
    Fatty 35.52%
    Oily 30.94%
    Odorless 23.63%
    Fishy 17.16%
    Sweet 16.77%
    Meaty 14.99%
    Gassy 14.61%
    Savory 13.03%
    Clean 12.4%

    Scent© AI

  • Properties

    XLogP3-AA
    11.5

    pKa est.
    9.1 (weak base)

    Molecular weight
    310.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 111.9 °F (NTP, 1992)
    • 43.8 °C

    Boiling point

    • 695.5 °F at 760 mmHg (NTP, 1992)
    • 369 °C
    • BP: 230 °C (15 mm Hg)

    Flash point est.
    176.2 ˚C

    Flash point expt.

    • 113 °C (235 °F) - closed cup

    Solubility expt.

    • In water. 7.77X10-7 mg/L at 25 °C
    • Insoluble in water
    • Soluble in ethanol, chloroform; very soluble in ethyl ether

  • Synonyms

    • DOCOSANE
    • n-Docosane
    • 629-97-0
    • Dokosan
    • UNII-OW99Q363KO
    • OW99Q363KO
    • EINECS 211-121-5
    • MFCD00009348
    • NSC 77139
    • NSC-77139
    • PARAFOL 22-95
    • DTXSID7047063
    • CHEBI:46050
    • HSDB 8352
    • CH3-[CH2]20-CH3
    • Docosane, analytical standard
    • Heneicosane, methyl-
    • CH3-(CH2)20-CH3
    • TWT
    • Normal-docosane
    • Docosane, n-
    • Docosane, 99%
    • DTXCID5027063
    • HY-N9929
    • NSC77139
    • Docosane; NSC 77139; n-Docosane
    • LMFA11000569
    • STL453762
    • AKOS015901007
    • AS-56021
    • FD181236
    • DB-054364
    • CS-0214009
    • D0962
    • NS00010786
    • D95359
    • Q150968
    • ABD59C73-3CA6-4508-B950-18336DB59BE3
    • 211-121-5
    • InChI=1/C22H46/c1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2/h3-22H2,1-2H

  • Applications

    Docosane (n-docosane, C22H46, CAS 629-97-0) is a straight-chain alkane with broad utility: as a phase-change material due to its melting point around 44–46 °C, enabling thermal energy storage and temperature regulation in building materials, cold-chain packaging, electronics thermal management, and smart textiles (often microencapsulated or impregnated in porous matrices to prevent leakage); as a paraffin-wax blend component to tune hardness, melting profile, gloss, and viscosity in candles, polishes, waterproof coatings, lubricants, and corrosion-protective films; as an n-alkane standard in gas chromatography (setting Kovats retention indices and checking column/oven performance) and a reference in differential scanning calorimetry for melting/crystallization studies; and in research as an inert hydrophobic matrix for low-temperature spectroscopy, a host for embedding dyes/nanoparticles, and a model system for wetting, friction, and crystallization kinetics of long-chain alkanes.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 16.27
    methanol 7.36
    isopropanol 34.73
    water 0.0
    ethyl acetate 498.64
    n-propanol 41.92
    acetone 200.04
    n-butanol 76.4
    acetonitrile 37.43
    DMF 171.17
    toluene 342.26
    isobutanol 63.36
    1,4-dioxane 530.73
    methyl acetate 208.69
    THF 1611.09
    2-butanone 327.15
    n-pentanol 64.86
    sec-butanol 80.41
    n-hexane 355.09
    ethylene glycol 1.03
    NMP 686.97
    cyclohexane 1738.96
    DMSO 231.53
    n-butyl acetate 1206.52
    n-octanol 154.02
    chloroform 1004.96
    n-propyl acetate 629.75
    acetic acid 37.79
    dichloromethane 937.2
    cyclohexanone 1273.73
    propylene glycol 4.44
    isopropyl acetate 679.55
    DMAc 407.13
    2-ethoxyethanol 83.76
    isopentanol 136.54
    n-heptane 1207.12
    ethyl formate 118.82
    1,2-dichloroethane 797.57
    n-hexanol 141.04
    2-methoxyethanol 74.54
    isobutyl acetate 562.21
    tetrachloromethane 463.22
    n-pentyl acetate 960.8
    transcutol 818.29
    n-heptanol 140.75
    ethylbenzene 282.68
    MIBK 601.86
    2-propoxyethanol 187.85
    tert-butanol 142.95
    MTBE 572.58
    2-butoxyethanol 213.15
    propionic acid 65.49
    o-xylene 355.64
    formic acid 2.61
    diethyl ether 513.77
    m-xylene 303.21
    p-xylene 414.72
    chlorobenzene 415.36
    dimethyl carbonate 94.67
    n-octane 283.76
    formamide 6.33
    cyclopentanone 1146.86
    2-pentanone 510.4
    anisole 405.91
    cyclopentyl methyl ether 1417.7
    gamma-butyrolactone 834.39
    1-methoxy-2-propanol 122.21
    pyridine 446.08
    3-pentanone 527.65
    furfural 410.74
    n-dodecane 88.67
    diethylene glycol 36.51
    diisopropyl ether 530.6
    tert-amyl alcohol 207.69
    acetylacetone 591.66
    n-hexadecane 115.45
    acetophenone 447.72
    methyl propionate 298.7
    isopentyl acetate 1256.93
    trichloroethylene 1125.28
    n-nonanol 186.93
    cyclohexanol 325.75
    benzyl alcohol 106.64
    2-ethylhexanol 382.02
    isooctanol 205.6
    dipropyl ether 2065.32
    1,2-dichlorobenzene 534.06
    ethyl lactate 136.69
    propylene carbonate 559.37
    n-methylformamide 32.57
    2-pentanol 124.9
    n-pentane 209.7
    1-propoxy-2-propanol 412.66
    1-methoxy-2-propyl acetate 829.34
    2-(2-methoxypropoxy) propanol 277.38
    mesitylene 324.08
    ε-caprolactone 982.23
    p-cymene 508.79
    epichlorohydrin 827.49
    1,1,1-trichloroethane 1354.75
    2-aminoethanol 5.51
    morpholine-4-carbaldehyde 448.36
    sulfolane 1327.26
    2,2,4-trimethylpentane 186.32
    2-methyltetrahydrofuran 1393.38
    n-hexyl acetate 808.16
    isooctane 143.35
    2-(2-butoxyethoxy)ethanol 317.41
    sec-butyl acetate 713.9
    tert-butyl acetate 1121.95
    decalin 443.92
    glycerin 8.43
    diglyme 1027.63
    acrylic acid 34.37
    isopropyl myristate 501.33
    n-butyric acid 220.36
    acetyl acetate 357.89
    di(2-ethylhexyl) phthalate 185.25
    ethyl propionate 654.59
    nitromethane 103.86
    1,2-diethoxyethane 1143.5
    benzonitrile 182.5
    trioctyl phosphate 183.13
    1-bromopropane 791.49
    gamma-valerolactone 870.57
    n-decanol 133.43
    triethyl phosphate 683.58
    4-methyl-2-pentanol 139.59
    propionitrile 88.98
    vinylene carbonate 302.04
    1,1,2-trichlorotrifluoroethane 353.06
    DMS 369.06
    cumene 246.2
    2-octanol 165.94
    2-hexanone 533.35
    octyl acetate 436.5
    limonene 1097.51
    1,2-dimethoxyethane 556.49
    ethyl orthosilicate 755.06
    tributyl phosphate 271.54
    diacetone alcohol 482.96
    N,N-dimethylaniline 367.93
    acrylonitrile 60.31
    aniline 174.3
    1,3-propanediol 19.61
    bromobenzene 643.84
    dibromomethane 773.04
    1,1,2,2-tetrachloroethane 1301.65
    2-methyl-cyclohexyl acetate 1008.03
    tetrabutyl urea 408.23
    diisobutyl methanol 511.14
    2-phenylethanol 156.62
    styrene 292.32
    dioctyl adipate 572.5
    dimethyl sulfate 219.28
    ethyl butyrate 1545.13
    methyl lactate 71.44
    butyl lactate 347.72
    diethyl carbonate 762.25
    propanediol butyl ether 100.95
    triethyl orthoformate 1384.08
    p-tert-butyltoluene 511.57
    methyl 4-tert-butylbenzoate 559.08
    morpholine 517.67
    tert-butylamine 162.53
    n-dodecanol 109.7
    dimethoxymethane 241.13
    ethylene carbonate 359.92
    cyrene 252.02
    2-ethoxyethyl acetate 714.39
    2-ethylhexyl acetate 1279.34
    1,2,4-trichlorobenzene 591.69
    4-methylpyridine 470.65
    dibutyl ether 1291.65
    2,6-dimethyl-4-heptanol 511.14
    DEF 642.75
    dimethyl isosorbide 916.58
    tetrachloroethylene 750.91
    eugenol 259.16
    triacetin 683.69
    span 80 287.91
    1,4-butanediol 8.48
    1,1-dichloroethane 696.12
    2-methyl-1-pentanol 122.24
    methyl formate 34.23
    2-methyl-1-butanol 117.16
    n-decane 237.36
    butyronitrile 156.86
    3,7-dimethyl-1-octanol 295.56
    1-chlorooctane 531.09
    1-chlorotetradecane 189.9
    n-nonane 258.23
    undecane 132.54
    tert-butylcyclohexane 332.96
    cyclooctane 621.63
    cyclopentanol 258.03
    tetrahydropyran 1295.89
    tert-amyl methyl ether 651.77
    2,5,8-trioxanonane 581.64
    1-hexene 371.5
    2-isopropoxyethanol 124.2
    2,2,2-trifluoroethanol 21.25
    methyl butyrate 774.08

    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) 0.05%
Apple flower Malus arnoldiana (Rehd) Sarg. var. Redgold, fam. Rosaceae 0.52%
Seafennel 89997-98-8 Crithmum maritimum L., fam. Apiaceae (Umbelliferae) 0.09%
Daphne genkwa Daphne genkwa Sieb. et Zucc., fam. Thymelaeaceae 0.01%
Osmanthus concentrate 1 (Sukhumi-Abkhasia) 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 0.2%
Osmanthus concentrate 2 (Sukhumi-Abkhasia) 68917-05-5 Osmanthus fragrans (Thunb.) Lour., fam. Oleaceae 0.03%
Geranium (Bulgaria) 8000-46-2 Pelargonium graveolens l'Herit. ex Aiton, fam. Geraniaceae 0.1%
Strawberry leaf 1 90131-36-5 Fragaria x ananassa Duch., cultivar Bounty, fam. Rosaceae 1.4%
Strawberry leaf 2 90131-36-5 Fragaria x ananassa Duch., cultivar Honeoye, fam. Rosaceae 0.01%
Strawberry leaf 3 90131-36-5 Fragaria x ananassa Duch., cultivar Kent, fam. Rosaceae 0.01%
Mustard, flowers 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 0.01%
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) 0.2%
Rosa centifolia (Poland) Rosa centifolia L., fam. Rosaceae 0.26%
Jasmine azoricum concrete Jasminum azoricum L., fam. Oleaceae 0.1%
Zingiber zerumbet (Vietnam) 2c flower Zingiber zerumbet (L.) Sm., fam. Zingiberaceae 0.7%
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 2.2%
Fagraea berteriana flower Fagraea berteriana A. Gray ex Benth., fam. Potaliaceae 0.39%
Rhubarb root Rheum palmatum L., fam. Polygonaceae 0.01%
Acacia confusa flower (China) Acacia confusa Merr., fam. Mimosaceae (Leguminosae) 0.19%
Narcissus tazetta (var. chinensis) 8023-75-4 Narcissus tazetta L., var. chinensis, fam. Amaryllidaceae 0.04%
Rose (Turkey) 4 8007-01-7 Rosa damascena Mill., fam. Rosaceae 0.08%
Rosa rugosa (China) 1 Rosa rugosa Thunb. (hybrids), fam. Rosaceae 0.05%
Rose (India) 1 8007-01-7 Rosa damascena Mill., fam. Rosaceae 0.37%
Rose (Turkey) 5 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.1%
Keora (India) 4 Pandanus odoratissimus L. (P. fascicularis Lam.), fam. Pandanaceae 0.08%
Rose (Bulgaria) 4a 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.1%
Rose (Bulgaria) 4b 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.3%
Rose (Bulgaria) 4c 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.5%
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) 0.01%
Premna serratifolia flower bud Premna serratifolia L. (P.obtusifolia Br.R., P.taitensis Sch.),Verbenaceae 0.05%
Clary sage (Hungary) 1a 8016-63-5 Salvia sclarea L., fam. Lamiaceae (Labiatae) 3.2%
Clary sage (Hungary) 1b 8016-63-5 Salvia sclarea L., fam. Lamiaceae (Labiatae) 1.2%
Couroupita guianensis flower (Brazil) Couroupita guainensis Auble., fam. Lecythidaceae 0.1%
Kewda (India) Pandanus fascicularis Lam., var. fascilarris, fam. Pandanaceae 0.05%
Mullilam leaf (India) Zanthoxylum rhetsa D.C. syn. Z. limonella (Dennst.) Alston, fam. Rutaceae 0.5%
Alpinia laosensis (Vietnam) Alpinia laosensis Gagnep., fam. Zingiberaceae 0.01%
Rose (India) 2 8007-01-7 Rosa damascena Mill., fam. Rosaceae 0.4%
Acacia caven flower Acacia caven (Mol.) Mol., fam. Mimosaceae (Leguminosae) 0.8%
Carapa guianensis Carapa guianensis Aubl., fam. Meliaceae 0.15%
Carrot umbel (Poland) 8015-88-1 Daucus carota L. ssp. carota, fam. Apiaceae (Umbelliferae) 0.01%
Rocket leaf 1 Eruca sativa L., fam. Brassicaceae 0.13%
Lippia lupulina stalk & leaf (Brazil) Lippia lupulina Cham., fam. Verbenaceae 0.2%