Hentriacontane

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  • Identifiers

    CAS number
    630-04-6

    Molecular formula
    C31H64

    SMILES
    CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

  • Odor profile

    Waxy 86.28%
    Fatty 38.45%
    Oily 30.6%
    Odorless 25.38%
    Fishy 16.94%
    Meaty 14.0%
    Savory 12.76%
    Sweet 12.19%
    Burnt 11.49%
    Animal 10.78%

    Scent© AI

  • Properties

    XLogP3-AA
    16.4

    Molecular weight
    436.8 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 68 °C
    • 67.9 °C

    Boiling point

    • 438 °C
    • BP: 302 °C at 15 mm Hg
    • 457.00 to 458.00 °C. @ 760.00 mm Hg

    Flash point est.
    246.97 ˚C

    Solubility expt.

    • Slightly soluble in ethanol, benzene, chloroform; soluble in petroleum ether

  • Synonyms

    • HENTRIACONTANE
    • n-Hentriacontane
    • 630-04-6
    • Untriacontane
    • Hentriacontan
    • CHEBI:5659
    • 6SDG640HL3
    • DTXSID0075443
    • HSDB 8361
    • CH3-[CH2]29-CH3
    • CH3-(CH2)29-CH3
    • Hentriacontane; Untriacontane; n-Hentriacontane
    • UNII-6SDG640HL3
    • n-Hentriacontanone
    • n-Hentriacontane 100 microg/mL in Hexane
    • CHEMBL257490
    • DTXCID3043603
    • Hentriacontane, analytical standard
    • HY-N9971
    • LMFA11000573
    • MFCD00048745
    • N-C-31
    • STL564734
    • AKOS015843210
    • LS-15322
    • CS-0227064
    • H0012
    • NS00010791
    • C08376
    • T72739
    • Q151082
    • 441529E2-C629-4003-A2DD-9134C4C1801B
    • 685-676-0

  • Applications

    Hentriacontane (CAS 630-04-6) is a straight-chain C31 alkane that is hydrophobic, chemically inert, and high–melting, used mainly in research, analysis, and materials formulation: as an n-alkane standard in GC/GC–MS for calibrating retention indices (Kovats/linear retention index) and stabilizing retention times; as a reference/internal standard for profiling hydrocarbons in petroleum, beeswax, and plant cuticular waxes (source apportionment and contamination tracing); as a nonpolar model compound to study adsorption, catalytic cracking/isomerization, combustion mechanisms, and boundary lubrication; as a solid component in wax blends (paraffin/microcrystalline) for candles, polishes, waterproofing, anti-corrosion coatings, and dielectric sealing materials; as a processing aid/mold-release and a hardness–gloss modifier in technical waxes and some personal-care wax systems; and as a latent-heat storage medium near warm temperatures due to its relatively high melting point, also supporting thermal analysis and crystallization studies of n-alkanes.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2.12
    methanol 1.37
    isopropanol 3.57
    water 0.01
    ethyl acetate 88.0
    n-propanol 5.47
    acetone 30.17
    n-butanol 9.3
    acetonitrile 5.31
    DMF 37.14
    toluene 53.36
    isobutanol 8.54
    1,4-dioxane 100.46
    methyl acetate 41.15
    THF 320.75
    2-butanone 58.01
    n-pentanol 9.27
    sec-butanol 10.17
    n-hexane 34.62
    ethylene glycol 0.23
    NMP 248.64
    cyclohexane 192.6
    DMSO 58.11
    n-butyl acetate 188.35
    n-octanol 30.73
    chloroform 273.21
    n-propyl acetate 118.37
    acetic acid 9.78
    dichloromethane 242.5
    cyclohexanone 286.19
    propylene glycol 0.9
    isopropyl acetate 122.85
    DMAc 136.21
    2-ethoxyethanol 17.45
    isopentanol 17.17
    n-heptane 112.72
    ethyl formate 23.36
    1,2-dichloroethane 161.13
    n-hexanol 15.85
    2-methoxyethanol 14.35
    isobutyl acetate 108.81
    tetrachloromethane 113.12
    n-pentyl acetate 248.57
    transcutol 209.98
    n-heptanol 25.86
    ethylbenzene 44.21
    MIBK 102.43
    2-propoxyethanol 31.81
    tert-butanol 15.09
    MTBE 79.2
    2-butoxyethanol 52.49
    propionic acid 14.71
    o-xylene 65.05
    formic acid 1.19
    diethyl ether 51.65
    m-xylene 50.25
    p-xylene 70.85
    chlorobenzene 90.71
    dimethyl carbonate 26.1
    n-octane 41.01
    formamide 2.37
    cyclopentanone 271.25
    2-pentanone 78.48
    anisole 79.54
    cyclopentyl methyl ether 274.71
    gamma-butyrolactone 225.97
    1-methoxy-2-propanol 22.39
    pyridine 88.91
    3-pentanone 99.24
    furfural 123.96
    n-dodecane 14.88
    diethylene glycol 6.92
    diisopropyl ether 72.2
    tert-amyl alcohol 29.85
    acetylacetone 134.25
    n-hexadecane 19.44
    acetophenone 107.42
    methyl propionate 64.08
    isopentyl acetate 231.28
    trichloroethylene 289.54
    n-nonanol 39.76
    cyclohexanol 49.52
    benzyl alcohol 21.02
    2-ethylhexanol 51.01
    isooctanol 39.49
    dipropyl ether 266.13
    1,2-dichlorobenzene 140.31
    ethyl lactate 34.6
    propylene carbonate 160.45
    n-methylformamide 7.84
    2-pentanol 13.73
    n-pentane 18.44
    1-propoxy-2-propanol 70.91
    1-methoxy-2-propyl acetate 181.57
    2-(2-methoxypropoxy) propanol 78.27
    mesitylene 59.44
    ε-caprolactone 265.94
    p-cymene 95.46
    epichlorohydrin 202.46
    1,1,1-trichloroethane 312.15
    2-aminoethanol 1.1
    morpholine-4-carbaldehyde 130.07
    sulfolane 461.76
    2,2,4-trimethylpentane 33.6
    2-methyltetrahydrofuran 268.46
    n-hexyl acetate 201.01
    isooctane 19.25
    2-(2-butoxyethoxy)ethanol 82.81
    sec-butyl acetate 142.75
    tert-butyl acetate 249.75
    decalin 75.38
    glycerin 2.14
    diglyme 294.37
    acrylic acid 9.14
    isopropyl myristate 114.24
    n-butyric acid 45.68
    acetyl acetate 87.42
    di(2-ethylhexyl) phthalate 49.79
    ethyl propionate 130.14
    nitromethane 28.37
    1,2-diethoxyethane 224.55
    benzonitrile 35.53
    trioctyl phosphate 43.36
    1-bromopropane 120.87
    gamma-valerolactone 257.67
    n-decanol 25.98
    triethyl phosphate 199.54
    4-methyl-2-pentanol 18.02
    propionitrile 11.48
    vinylene carbonate 96.62
    1,1,2-trichlorotrifluoroethane 114.62
    DMS 101.1
    cumene 44.01
    2-octanol 31.36
    2-hexanone 95.38
    octyl acetate 97.03
    limonene 204.42
    1,2-dimethoxyethane 113.08
    ethyl orthosilicate 218.18
    tributyl phosphate 70.35
    diacetone alcohol 100.45
    N,N-dimethylaniline 80.26
    acrylonitrile 9.72
    aniline 32.63
    1,3-propanediol 3.53
    bromobenzene 144.23
    dibromomethane 176.51
    1,1,2,2-tetrachloroethane 339.07
    2-methyl-cyclohexyl acetate 255.59
    tetrabutyl urea 110.53
    diisobutyl methanol 75.69
    2-phenylethanol 28.1
    styrene 47.28
    dioctyl adipate 155.17
    dimethyl sulfate 82.39
    ethyl butyrate 302.44
    methyl lactate 19.08
    butyl lactate 100.92
    diethyl carbonate 162.62
    propanediol butyl ether 26.74
    triethyl orthoformate 331.42
    p-tert-butyltoluene 96.5
    methyl 4-tert-butylbenzoate 181.55
    morpholine 96.31
    tert-butylamine 15.76
    n-dodecanol 19.93
    dimethoxymethane 47.76
    ethylene carbonate 101.03
    cyrene 84.97
    2-ethoxyethyl acetate 199.13
    2-ethylhexyl acetate 256.42
    1,2,4-trichlorobenzene 169.5
    4-methylpyridine 92.2
    dibutyl ether 247.59
    2,6-dimethyl-4-heptanol 75.69
    DEF 124.97
    dimethyl isosorbide 309.74
    tetrachloroethylene 199.45
    eugenol 82.19
    triacetin 221.1
    span 80 74.41
    1,4-butanediol 1.74
    1,1-dichloroethane 129.17
    2-methyl-1-pentanol 18.71
    methyl formate 8.83
    2-methyl-1-butanol 16.87
    n-decane 41.17
    butyronitrile 18.96
    3,7-dimethyl-1-octanol 56.39
    1-chlorooctane 106.63
    1-chlorotetradecane 34.81
    n-nonane 42.26
    undecane 22.75
    tert-butylcyclohexane 54.66
    cyclooctane 84.11
    cyclopentanol 43.65
    tetrahydropyran 197.74
    tert-amyl methyl ether 121.43
    2,5,8-trioxanonane 166.78
    1-hexene 39.47
    2-isopropoxyethanol 24.5
    2,2,2-trifluoroethanol 8.01
    methyl butyrate 154.26

    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
Seafennel 89997-98-8 Crithmum maritimum L., fam. Apiaceae (Umbelliferae) 0.43%
Sage, spanish 2 8016-65-7 Salvia lavandulaefolia Vahl., fam. Lamiaceae (Labiatae) 2.7%
Anthoxanthum odoratum (Italy) 1a fresh leaf Anthoxanthum odoratum L., fam. Poaceae (Gramineae) 0.01%
Anthoxanthum odoratum (Italy) 1b hay Anthoxanthum odoratum L., fam. Poaceae (Gramineae) 0.01%
Oregano, mexican (Guatemala) Lippia graveolens HBK., fam. Verbenaceae 0.2%