Tritriacontane

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  • Identifiers

    CAS number
    630-05-7

    Molecular formula
    C33H68

    SMILES
    CCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCCC

  • Odor profile

    Waxy 86.41%
    Fatty 38.63%
    Oily 30.41%
    Odorless 25.56%
    Fishy 16.87%
    Meaty 13.76%
    Savory 12.66%
    Sweet 11.68%
    Burnt 11.36%
    Animal 10.59%

    Scent© AI

  • Properties

    XLogP3-AA
    17.5

    Molecular weight
    464.9 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    542°C

    Melting point expt.

    • 71.2 °C

    Flash point est.
    262.46 ˚C

  • Synonyms

    • TRITRIACONTANE
    • n-Tritriacontane
    • 630-05-7
    • CHEBI:9751
    • DTXSID5075444
    • HSDB 8363
    • CH3-[CH2]31-CH3
    • MFCD00010187
    • 4Y81Q52008
    • CH3-(CH2)31-CH3
    • UNII-4Y81Q52008
    • Tritriacontane, 98%
    • Tritriacontane; n-Tritriacontane
    • DTXCID8043604
    • Tritriacontane, analytical standard
    • LMFA11000590
    • N-C-33
    • HY-W540836
    • BS-49205
    • Tritriacontane, purum, >=97.0% (GC)
    • NS00010792
    • T0968
    • C08393
    • T72740
    • Q151134
    • BBB0CE2D-089E-4B4E-9705-7FA899DCAF8B
    • 686-232-9

  • Applications

    Tritriacontane (CAS 630-05-7) is a hydrophobic straight-chain C33 alkane found in beeswax and plant cuticular waxes; it is used as an n-alkane reference for gas chromatography retention index calibration, as an analytical reference/standard in GC-FID/GC-MS, as a model compound for studying crystallization and molecular packing of long-chain alkanes, as a hydrophobic and moisture-barrier additive in wax/coating formulations, as a solid component in medium-melting phase-change materials, and as a lubricant/friction-reduction material in tribology and surface-treatment studies; it is also a constituent in technical waxes, candles, polishes, and paraffin matrices to tune hardness, softening point, and gloss, and serves as a time-lock/internal standard for heavy hydrocarbon analysis and for AFM/STM surface studies on graphite.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.76
    methanol 1.15
    isopropanol 2.83
    water 0.01
    ethyl acetate 74.54
    n-propanol 4.52
    acetone 25.12
    n-butanol 7.51
    acetonitrile 4.31
    DMF 32.3
    toluene 46.42
    isobutanol 6.96
    1,4-dioxane 85.3
    methyl acetate 35.12
    THF 275.84
    2-butanone 49.5
    n-pentanol 7.77
    sec-butanol 8.27
    n-hexane 27.96
    ethylene glycol 0.2
    NMP 226.63
    cyclohexane 150.88
    DMSO 49.41
    n-butyl acetate 156.79
    n-octanol 25.59
    chloroform 240.07
    n-propyl acetate 98.44
    acetic acid 8.54
    dichloromethane 212.72
    cyclohexanone 246.58
    propylene glycol 0.76
    isopropyl acetate 103.94
    DMAc 121.77
    2-ethoxyethanol 14.79
    isopentanol 13.82
    n-heptane 88.04
    ethyl formate 19.74
    1,2-dichloroethane 137.29
    n-hexanol 12.93
    2-methoxyethanol 12.06
    isobutyl acetate 90.3
    tetrachloromethane 96.37
    n-pentyl acetate 212.02
    transcutol 179.79
    n-heptanol 21.62
    ethylbenzene 37.53
    MIBK 85.22
    2-propoxyethanol 26.79
    tert-butanol 11.81
    MTBE 65.37
    2-butoxyethanol 45.37
    propionic acid 12.62
    o-xylene 56.16
    formic acid 1.08
    diethyl ether 41.49
    m-xylene 43.49
    p-xylene 60.13
    chlorobenzene 80.08
    dimethyl carbonate 23.31
    n-octane 33.25
    formamide 2.11
    cyclopentanone 235.82
    2-pentanone 66.03
    anisole 68.34
    cyclopentyl methyl ether 235.21
    gamma-butyrolactone 200.86
    1-methoxy-2-propanol 18.89
    pyridine 77.5
    3-pentanone 85.27
    furfural 110.09
    n-dodecane 12.22
    diethylene glycol 5.89
    diisopropyl ether 58.89
    tert-amyl alcohol 24.37
    acetylacetone 116.44
    n-hexadecane 15.97
    acetophenone 92.81
    methyl propionate 55.88
    isopentyl acetate 194.16
    trichloroethylene 254.71
    n-nonanol 33.32
    cyclohexanol 40.77
    benzyl alcohol 17.96
    2-ethylhexanol 41.75
    isooctanol 33.01
    dipropyl ether 215.75
    1,2-dichlorobenzene 124.39
    ethyl lactate 29.58
    propylene carbonate 142.72
    n-methylformamide 6.89
    2-pentanol 11.16
    n-pentane 14.73
    1-propoxy-2-propanol 58.68
    1-methoxy-2-propyl acetate 155.66
    2-(2-methoxypropoxy) propanol 68.5
    mesitylene 51.08
    ε-caprolactone 233.84
    p-cymene 80.29
    epichlorohydrin 179.52
    1,1,1-trichloroethane 267.76
    2-aminoethanol 0.93
    morpholine-4-carbaldehyde 116.08
    sulfolane 412.88
    2,2,4-trimethylpentane 28.29
    2-methyltetrahydrofuran 227.66
    n-hexyl acetate 172.3
    isooctane 15.66
    2-(2-butoxyethoxy)ethanol 71.12
    sec-butyl acetate 120.09
    tert-butyl acetate 211.92
    decalin 62.67
    glycerin 1.86
    diglyme 254.25
    acrylic acid 8.0
    isopropyl myristate 96.14
    n-butyric acid 38.43
    acetyl acetate 76.34
    di(2-ethylhexyl) phthalate 43.22
    ethyl propionate 110.77
    nitromethane 24.78
    1,2-diethoxyethane 188.46
    benzonitrile 30.01
    trioctyl phosphate 37.22
    1-bromopropane 101.23
    gamma-valerolactone 229.75
    n-decanol 21.55
    triethyl phosphate 173.35
    4-methyl-2-pentanol 14.61
    propionitrile 9.54
    vinylene carbonate 86.3
    1,1,2-trichlorotrifluoroethane 102.56
    DMS 89.53
    cumene 37.46
    2-octanol 26.18
    2-hexanone 79.85
    octyl acetate 81.69
    limonene 172.24
    1,2-dimethoxyethane 95.05
    ethyl orthosilicate 187.73
    tributyl phosphate 60.34
    diacetone alcohol 85.26
    N,N-dimethylaniline 69.35
    acrylonitrile 8.16
    aniline 27.84
    1,3-propanediol 2.95
    bromobenzene 128.09
    dibromomethane 152.66
    1,1,2,2-tetrachloroethane 298.9
    2-methyl-cyclohexyl acetate 220.84
    tetrabutyl urea 94.53
    diisobutyl methanol 61.44
    2-phenylethanol 23.69
    styrene 40.03
    dioctyl adipate 133.35
    dimethyl sulfate 75.76
    ethyl butyrate 253.52
    methyl lactate 16.86
    butyl lactate 87.89
    diethyl carbonate 138.1
    propanediol butyl ether 23.05
    triethyl orthoformate 282.62
    p-tert-butyltoluene 82.02
    methyl 4-tert-butylbenzoate 161.08
    morpholine 82.08
    tert-butylamine 12.35
    n-dodecanol 16.44
    dimethoxymethane 41.3
    ethylene carbonate 89.41
    cyrene 75.68
    2-ethoxyethyl acetate 174.24
    2-ethylhexyl acetate 217.33
    1,2,4-trichlorobenzene 152.04
    4-methylpyridine 80.2
    dibutyl ether 205.48
    2,6-dimethyl-4-heptanol 61.44
    DEF 106.97
    dimethyl isosorbide 276.69
    tetrachloroethylene 172.59
    eugenol 72.27
    triacetin 193.84
    span 80 64.64
    1,4-butanediol 1.48
    1,1-dichloroethane 108.54
    2-methyl-1-pentanol 15.54
    methyl formate 7.78
    2-methyl-1-butanol 13.96
    n-decane 34.21
    butyronitrile 15.4
    3,7-dimethyl-1-octanol 46.73
    1-chlorooctane 89.19
    1-chlorotetradecane 28.88
    n-nonane 34.7
    undecane 18.76
    tert-butylcyclohexane 45.67
    cyclooctane 68.42
    cyclopentanol 35.91
    tetrahydropyran 164.33
    tert-amyl methyl ether 102.0
    2,5,8-trioxanonane 144.55
    1-hexene 32.31
    2-isopropoxyethanol 20.5
    2,2,2-trifluoroethanol 7.17
    methyl butyrate 130.13

    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) 0.18%
Sage, spanish 2 8016-65-7 Salvia lavandulaefolia Vahl., fam. Lamiaceae (Labiatae) 5.3%
Oregano, mexican (Guatemala) Lippia graveolens HBK., fam. Verbenaceae 0.1%