Pentacosane

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  • Identifiers

    CAS number
    629-99-2

    Molecular formula
    C25H52

    SMILES
    CCCCCCCCCCCCCCCCCCCCCCCCC

    Safety labels

    Health Hazard
    Health

    Retention indicies (RI)

    • DB5: 2500.0
    • Carbowax: 2500.0

  • Odor profile

    Waxy 85.53%
    Fatty 37.14%
    Oily 31.01%
    Odorless 24.47%
    Fishy 17.09%
    Meaty 14.74%
    Sweet 14.56%
    Savory 13.02%
    Gassy 12.37%
    Burnt 11.98%

    Scent© AI

  • Properties

    XLogP3-AA
    13.1

    pKa est.
    9.47 (weak base)

    Molecular weight
    352.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 53.3 °C

    Boiling point

    • 755.4 °F at 760 mmHg (NTP, 1992)
    • 401.9 °C

    Flash point est.
    199.63 ˚C

    Flash point expt.

    • 120 °C (248 °F) - closed cup

    Solubility expt.

    • Soluble in benzene, chloroform

  • Synonyms

    • PENTACOSANE
    • n-Pentacosane
    • 629-99-2
    • UNII-BON9H94Y8V
    • BON9H94Y8V
    • EINECS 211-123-6
    • MFCD00009353
    • NSC 158663
    • NSC-158663
    • AI3-36478
    • DTXSID2060882
    • CHEBI:32938
    • HSDB 8355
    • CH3-(CH2)23-CH3
    • CH3-[CH2]23-CH3
    • Pentacosane, 99%
    • (2H52)Pentacosane
    • Pentacosane (Standard)
    • Pentacosane, analytical standard
    • DTXCID7043584
    • HY-N7494R
    • AAA62999
    • HY-N7494
    • LMFA11000582
    • NSC158663
    • AKOS015843190
    • DA-69050
    • LS-15134
    • Pentacosane; NSC 158663; n-Pentacosane
    • DB-054365
    • CS-0130240
    • NS00010787
    • P0139
    • D91907
    • Q151007
    • 2A4605C9-A088-458C-AD58-AA987FF6C408
    • 211-123-6

  • Applications

    Pentacosane (CAS 629-99-2) is a straight-chain C25 alkane widely used as a gas chromatography retention index ladder standard and analytical internal standard; a model compound in combustion/fuel studies; a phase change material (PCM) with a melting point around 53°C for thermal energy storage and regulation (including microencapsulation for textiles, packaging, and building materials); and a component/modifier in paraffin blends to tune hardness, melting behavior, and gloss in candles, polishes, sealants, and hydrophobic coatings; it also serves as a biomarker in environmental geochemistry (plant leaf waxes) and as a reference in insect cuticular hydrocarbon profiling for tracing, chemotaxonomy, and forensic applications.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6.14
    methanol 3.25
    isopropanol 12.32
    water 0.01
    ethyl acetate 224.87
    n-propanol 16.19
    acetone 82.96
    n-butanol 28.74
    acetonitrile 15.11
    DMF 83.03
    toluene 134.48
    isobutanol 25.2
    1,4-dioxane 246.83
    methyl acetate 97.14
    THF 767.61
    2-butanone 146.83
    n-pentanol 25.52
    sec-butanol 31.3
    n-hexane 113.29
    ethylene glycol 0.5
    NMP 420.46
    cyclohexane 642.89
    DMSO 124.8
    n-butyl acetate 505.81
    n-octanol 74.24
    chloroform 531.62
    n-propyl acetate 295.02
    acetic acid 19.39
    dichloromethane 498.0
    cyclohexanone 632.49
    propylene glycol 2.04
    isopropyl acetate 311.75
    DMAc 245.18
    2-ethoxyethanol 41.3
    isopentanol 53.16
    n-heptane 395.34
    ethyl formate 55.87
    1,2-dichloroethane 375.04
    n-hexanol 50.35
    2-methoxyethanol 34.69
    isobutyl acetate 273.79
    tetrachloromethane 244.55
    n-pentyl acetate 538.66
    transcutol 444.95
    n-heptanol 63.62
    ethylbenzene 115.16
    MIBK 268.78
    2-propoxyethanol 81.32
    tert-butanol 52.39
    MTBE 228.03
    2-butoxyethanol 111.11
    propionic acid 32.31
    o-xylene 157.36
    formic acid 1.78
    diethyl ether 173.76
    m-xylene 124.88
    p-xylene 178.56
    chlorobenzene 196.36
    dimethyl carbonate 50.4
    n-octane 113.13
    formamide 3.96
    cyclopentanone 586.69
    2-pentanone 214.15
    anisole 191.99
    cyclopentyl methyl ether 655.45
    gamma-butyrolactone 448.83
    1-methoxy-2-propanol 55.64
    pyridine 201.87
    3-pentanone 240.51
    furfural 233.01
    n-dodecane 38.4
    diethylene glycol 16.39
    diisopropyl ether 214.54
    tert-amyl alcohol 87.14
    acetylacetone 297.27
    n-hexadecane 49.91
    acetophenone 231.71
    methyl propionate 143.61
    isopentyl acetate 573.67
    trichloroethylene 588.57
    n-nonanol 93.22
    cyclohexanol 137.99
    benzyl alcohol 50.1
    2-ethylhexanol 148.75
    isooctanol 95.99
    dipropyl ether 802.79
    1,2-dichlorobenzene 280.18
    ethyl lactate 74.63
    propylene carbonate 308.58
    n-methylformamide 16.09
    2-pentanol 45.49
    n-pentane 64.91
    1-propoxy-2-propanol 183.53
    1-methoxy-2-propyl acetate 411.72
    2-(2-methoxypropoxy) propanol 157.66
    mesitylene 142.99
    ε-caprolactone 530.91
    p-cymene 234.24
    epichlorohydrin 424.05
    1,1,1-trichloroethane 697.89
    2-aminoethanol 2.52
    morpholine-4-carbaldehyde 255.32
    sulfolane 815.28
    2,2,4-trimethylpentane 82.57
    2-methyltetrahydrofuran 644.05
    n-hexyl acetate 439.08
    isooctane 55.92
    2-(2-butoxyethoxy)ethanol 173.46
    sec-butyl acetate 351.06
    tert-butyl acetate 574.2
    decalin 192.0
    glycerin 4.43
    diglyme 588.32
    acrylic acid 18.04
    isopropyl myristate 260.6
    n-butyric acid 107.08
    acetyl acetate 182.53
    di(2-ethylhexyl) phthalate 101.94
    ethyl propionate 313.92
    nitromethane 56.89
    1,2-diethoxyethane 538.56
    benzonitrile 84.09
    trioctyl phosphate 95.94
    1-bromopropane 322.81
    gamma-valerolactone 493.17
    n-decanol 64.54
    triethyl phosphate 394.49
    4-methyl-2-pentanol 55.12
    propionitrile 33.87
    vinylene carbonate 175.98
    1,1,2-trichlorotrifluoroethane 204.44
    DMS 201.57
    cumene 106.86
    2-octanol 77.58
    2-hexanone 246.75
    octyl acetate 228.76
    limonene 517.25
    1,2-dimethoxyethane 274.2
    ethyl orthosilicate 435.4
    tributyl phosphate 147.94
    diacetone alcohol 239.97
    N,N-dimethylaniline 179.35
    acrylonitrile 25.19
    aniline 77.86
    1,3-propanediol 8.76
    bromobenzene 303.29
    dibromomethane 381.45
    1,1,2,2-tetrachloroethane 690.08
    2-methyl-cyclohexyl acetate 545.97
    tetrabutyl urea 228.67
    diisobutyl methanol 214.61
    2-phenylethanol 70.21
    styrene 121.63
    dioctyl adipate 319.97
    dimethyl sulfate 135.39
    ethyl butyrate 740.03
    methyl lactate 38.28
    butyl lactate 200.4
    diethyl carbonate 380.98
    propanediol butyl ether 55.34
    triethyl orthoformate 730.42
    p-tert-butyltoluene 233.29
    methyl 4-tert-butylbenzoate 330.55
    morpholine 235.94
    tert-butylamine 56.13
    n-dodecanol 50.91
    dimethoxymethane 113.69
    ethylene carbonate 196.77
    cyrene 152.15
    2-ethoxyethyl acetate 400.7
    2-ethylhexyl acetate 604.19
    1,2,4-trichlorobenzene 317.94
    4-methylpyridine 214.08
    dibutyl ether 616.75
    2,6-dimethyl-4-heptanol 214.61
    DEF 298.82
    dimethyl isosorbide 555.43
    tetrachloroethylene 407.17
    eugenol 151.93
    triacetin 417.87
    span 80 154.48
    1,4-butanediol 3.99
    1,1-dichloroethane 314.65
    2-methyl-1-pentanol 50.35
    methyl formate 17.56
    2-methyl-1-butanol 47.25
    n-decane 102.97
    butyronitrile 58.69
    3,7-dimethyl-1-octanol 140.76
    1-chlorooctane 256.78
    1-chlorotetradecane 87.49
    n-nonane 108.55
    undecane 57.36
    tert-butylcyclohexane 140.46
    cyclooctane 241.1
    cyclopentanol 115.11
    tetrahydropyran 530.28
    tert-amyl methyl ether 297.56
    2,5,8-trioxanonane 328.17
    1-hexene 124.96
    2-isopropoxyethanol 60.07
    2,2,2-trifluoroethanol 13.23
    methyl butyrate 374.07

    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
Apple flower Malus arnoldiana (Rehd) Sarg. var. Redgold, fam. Rosaceae 5.1%
Seafennel 89997-98-8 Crithmum maritimum L., fam. Apiaceae (Umbelliferae) 0.42%
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%
Rhus coriaria Rhus coriaria L., fam. Anarcadiaceae 0.7%
Rosa centifolia (Poland) Rosa centifolia L., fam. Rosaceae 1.21%
Nicotiana rustica flower Nicotiana rustica L, subgenus Rustica, var. brasilia, fam. Solanaceae 0.71%
Nicotiana forgetiana flower Nicotiana forgetiana Hort. ex Hensley (subgenus Petunioides), Solanaceae 8.35%
Alseuosmia macrophylla Alseuosmia macrophylla A. Cunn, fam. Alseuosmiaceae 1.1%
Fagraea berteriana flower Fagraea berteriana A. Gray ex Benth., fam. Potaliaceae 0.96%
Narcissus tazetta (var. chinensis) 8023-75-4 Narcissus tazetta L., var. chinensis, fam. Amaryllidaceae 2.14%
Rosa rugosa (China) 1 Rosa rugosa Thunb. (hybrids), fam. Rosaceae 0.5%
Rose (India) 1 8007-01-7 Rosa damascena Mill., fam. Rosaceae 0.83%
Rose (Bulgaria) 4a 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.1%
Rose (Bulgaria) 4b 8007-01-0 Rosa damascena Mill., fam. Rosaceae 1.5%
Rose (Bulgaria) 4c 8007-01-0 Rosa damascena Mill., fam. Rosaceae 4.3%
Litsea cubeba (India) 2a stem 68555-99-2 Litsea cubeba (Lour.) Pers. (L. citrata Blume), fam. Lauraceae 0.01%
Origanum husnuca-baserii (Turkey) Origanum husnucan-baserii H. Duman, Z. Aytac et A. Duran, fam. Lamiaceae 0.31%
Bifora radians (Turkey) Bifora radians Bieb., fam. Apiaceae (Umbelliferae) 0.13%
Kewda (India) Pandanus fascicularis Lam., var. fascilarris, fam. Pandanaceae 0.02%
Mullilam leaf (India) Zanthoxylum rhetsa D.C. syn. Z. limonella (Dennst.) Alston, fam. Rutaceae 0.3%
Sage, spanish 2 8016-65-7 Salvia lavandulaefolia Vahl., fam. Lamiaceae (Labiatae) 0.7%
Acacia caven flower Acacia caven (Mol.) Mol., fam. Mimosaceae (Leguminosae) 6.5%
Nepeta betonicifolia (Turkey) Nepeta betonicifolia C.A. Meyer, fam. Lamiaceae (Labiatae) 0.7%
Inula verbascifolia ssp. parnassica Inula verbascifolia Hausskn., ssp. parnassia Tutin, fam. Asteraceae 0.01%
Anthoxanthum odoratum (Italy) 1a fresh leaf Anthoxanthum odoratum L., fam. Poaceae (Gramineae) 0.2%
Anthoxanthum odoratum (Italy) 1b hay Anthoxanthum odoratum L., fam. Poaceae (Gramineae) 0.4%
Carapa guianensis Carapa guianensis Aubl., fam. Meliaceae 0.05%
Carrot umbel (Poland) 8015-88-1 Daucus carota L. ssp. carota, fam. Apiaceae (Umbelliferae) 0.05%
Tanacetum balsamita Tanacetum balsamita L., fam. Asteraceae (Compositae) 0.05%
Rocket leaf 1 Eruca sativa L., fam. Brassicaceae 1.0%
Cerastium candidissimum (Greece) Cerastium candidissimum Correns, fam. Caryophyllaceae 0.4%
Thymus fedtschenkoi var. handelii (Turkey) Thymus fedtschenkoi var. handelii, fam. Lamiaceae (Labiatae) 0.1%
Viola etrusca (Italy) 1a hydrodistilled oil Viola etrusca Erben, fam. Violaceae 0.01%