Heptacosane

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  • Identifiers

    CAS number
    593-49-7

    Molecular formula
    C27H56

    SMILES
    CCCCCCCCCCCCCCCCCCCCCCCCCCC

    Retention indicies (RI)

    • DB5: 2700.0
    • Carbowax: 2700.0

  • Odor profile

    Waxy 85.86%
    Fatty 37.75%
    Oily 30.92%
    Odorless 24.87%
    Fishy 17.04%
    Meaty 14.5%
    Sweet 13.57%
    Savory 12.96%
    Burnt 11.8%
    Gassy 11.3%

    Scent© AI

  • Properties

    XLogP3-AA
    14.2

    pKa est.
    9.78 (weak base)

    Molecular weight
    380.7 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 58.8 °C

    Boiling point

    • 442 °C

    Flash point est.
    215.53 ˚C

    Solubility expt.

    • Insoluble in water
    • Insoluble in ethanol; slightly soluble in ether

  • Synonyms

    • HEPTACOSANE
    • 593-49-7
    • n-Heptacosane
    • EINECS 209-792-4
    • VP371W2GJS
    • AI3-36283
    • DTXSID6058637
    • CHEBI:32941
    • HSDB 8357
    • CH3-[CH2]25-CH3
    • Heptacosane; n-Heptacosane
    • CH3-(CH2)25-CH3
    • UNII-VP371W2GJS
    • nHeptacosane
    • MFCD00009862
    • n-Heptacosane 100 microg/mL in Hexane
    • QSPL 047
    • QSPL 073
    • Heptacosane, analytical standard
    • DTXCID4032324
    • Heptacosane, >=98.0% (GC)
    • LMFA11000574
    • AKOS016013111
    • FH74859
    • HY-W269368
    • LS-15223
    • CS-0314668
    • H0017
    • NS00010782
    • C16045
    • Q151028
    • 4557DE11-D8CE-461B-BBA4-5A5BBDA1A670
    • 209-792-4

  • Applications

    Heptacosane (CAS 593-49-7) is a linear C27 alkane used primarily as a reference/internal standard in gas chromatography to calibrate retention indices (Kovats), profile n-alkane distributions and simulated distillation curves; employed as a phase-change material for thermal energy storage owing to a melting point around 59–61 °C (including in microencapsulated PCM formulations); used as a model compound in studies of crystallization, morphology and thermo-mechanical behavior of long-chain paraffins and microbial hydrocarbon biodegradation; and, as a characteristic component of plant waxes, beeswax and insect cuticular hydrocarbons, it supports source apportionment, chemotaxonomy, pheromone/behavioral research, quality control of industrial paraffin and characterization of petroleum fractions.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 3.66
    methanol 2.17
    isopropanol 6.82
    water 0.01
    ethyl acetate 141.35
    n-propanol 9.57
    acetone 50.49
    n-butanol 16.99
    acetonitrile 9.22
    DMF 55.94
    toluene 82.65
    isobutanol 14.94
    1,4-dioxane 159.91
    methyl acetate 64.03
    THF 503.24
    2-butanone 92.1
    n-pentanol 15.46
    sec-butanol 18.3
    n-hexane 63.12
    ethylene glycol 0.35
    NMP 322.23
    cyclohexane 365.81
    DMSO 88.35
    n-butyl acetate 312.64
    n-octanol 49.34
    chloroform 379.98
    n-propyl acetate 190.55
    acetic acid 13.84
    dichloromethane 346.93
    cyclohexanone 427.58
    propylene glycol 1.38
    isopropyl acetate 198.37
    DMAc 183.67
    2-ethoxyethanol 27.52
    isopentanol 31.09
    n-heptane 217.71
    ethyl formate 36.37
    1,2-dichloroethane 247.14
    n-hexanol 28.95
    2-methoxyethanol 22.76
    isobutyl acetate 177.12
    tetrachloromethane 169.06
    n-pentyl acetate 374.95
    transcutol 316.29
    n-heptanol 41.32
    ethylbenzene 72.05
    MIBK 169.16
    2-propoxyethanol 51.72
    tert-butanol 29.41
    MTBE 136.02
    2-butoxyethanol 77.98
    propionic acid 22.21
    o-xylene 99.98
    formic acid 1.48
    diethyl ether 96.54
    m-xylene 79.05
    p-xylene 111.73
    chlorobenzene 131.71
    dimethyl carbonate 35.84
    n-octane 69.2
    formamide 3.14
    cyclopentanone 398.46
    2-pentanone 131.07
    anisole 125.17
    cyclopentyl methyl ether 427.01
    gamma-butyrolactone 319.43
    1-methoxy-2-propanol 36.1
    pyridine 133.37
    3-pentanone 153.66
    furfural 172.12
    n-dodecane 24.48
    diethylene glycol 10.75
    diisopropyl ether 126.94
    tert-amyl alcohol 52.34
    acetylacetone 199.37
    n-hexadecane 31.84
    acetophenone 159.74
    methyl propionate 95.32
    isopentyl acetate 370.94
    trichloroethylene 407.67
    n-nonanol 62.83
    cyclohexanol 85.01
    benzyl alcohol 32.89
    2-ethylhexanol 88.85
    isooctanol 62.92
    dipropyl ether 473.31
    1,2-dichlorobenzene 197.13
    ethyl lactate 51.95
    propylene carbonate 221.48
    n-methylformamide 11.32
    2-pentanol 25.54
    n-pentane 34.77
    1-propoxy-2-propanol 117.41
    1-methoxy-2-propyl acetate 275.23
    2-(2-methoxypropoxy) propanol 113.35
    mesitylene 92.14
    ε-caprolactone 377.39
    p-cymene 151.19
    epichlorohydrin 292.97
    1,1,1-trichloroethane 470.9
    2-aminoethanol 1.7
    morpholine-4-carbaldehyde 182.21
    sulfolane 616.87
    2,2,4-trimethylpentane 52.65
    2-methyltetrahydrofuran 419.52
    n-hexyl acetate 304.51
    isooctane 33.47
    2-(2-butoxyethoxy)ethanol 123.18
    sec-butyl acetate 228.44
    tert-butyl acetate 384.1
    decalin 122.24
    glycerin 3.15
    diglyme 425.61
    acrylic acid 13.07
    isopropyl myristate 177.68
    n-butyric acid 71.18
    acetyl acetate 124.95
    di(2-ethylhexyl) phthalate 72.31
    ethyl propionate 203.81
    nitromethane 40.53
    1,2-diethoxyethane 357.24
    benzonitrile 55.98
    trioctyl phosphate 65.78
    1-bromopropane 198.95
    gamma-valerolactone 355.25
    n-decanol 42.19
    triethyl phosphate 283.67
    4-methyl-2-pentanol 32.12
    propionitrile 19.87
    vinylene carbonate 131.02
    1,1,2-trichlorotrifluoroethane 153.46
    DMS 141.81
    cumene 69.32
    2-octanol 50.81
    2-hexanone 156.57
    octyl acetate 153.28
    limonene 327.84
    1,2-dimethoxyethane 180.38
    ethyl orthosilicate 313.38
    tributyl phosphate 104.01
    diacetone alcohol 158.02
    N,N-dimethylaniline 120.65
    acrylonitrile 15.78
    aniline 50.71
    1,3-propanediol 5.72
    bromobenzene 206.06
    dibromomethane 259.76
    1,1,2,2-tetrachloroethane 482.84
    2-methyl-cyclohexyl acetate 377.27
    tetrabutyl urea 163.68
    diisobutyl methanol 130.97
    2-phenylethanol 45.33
    styrene 76.16
    dioctyl adipate 228.34
    dimethyl sulfate 104.49
    ethyl butyrate 482.63
    methyl lactate 27.05
    butyl lactate 144.19
    diethyl carbonate 251.29
    propanediol butyl ether 39.55
    triethyl orthoformate 500.6
    p-tert-butyltoluene 150.45
    methyl 4-tert-butylbenzoate 249.86
    morpholine 153.03
    tert-butylamine 30.62
    n-dodecanol 32.73
    dimethoxymethane 73.91
    ethylene carbonate 140.62
    cyrene 115.14
    2-ethoxyethyl acetate 285.79
    2-ethylhexyl acetate 399.03
    1,2,4-trichlorobenzene 230.36
    4-methylpyridine 139.81
    dibutyl ether 404.72
    2,6-dimethyl-4-heptanol 130.97
    DEF 193.45
    dimethyl isosorbide 419.07
    tetrachloroethylene 290.44
    eugenol 113.52
    triacetin 310.39
    span 80 109.22
    1,4-butanediol 2.68
    1,1-dichloroethane 203.76
    2-methyl-1-pentanol 31.16
    methyl formate 12.47
    2-methyl-1-butanol 28.67
    n-decane 65.88
    butyronitrile 34.03
    3,7-dimethyl-1-octanol 91.89
    1-chlorooctane 170.98
    1-chlorotetradecane 56.39
    n-nonane 68.9
    undecane 36.84
    tert-butylcyclohexane 88.3
    cyclooctane 145.33
    cyclopentanol 73.17
    tetrahydropyran 328.15
    tert-amyl methyl ether 192.84
    2,5,8-trioxanonane 239.15
    1-hexene 71.17
    2-isopropoxyethanol 39.42
    2,2,2-trifluoroethanol 10.39
    methyl butyrate 244.41

    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 8.39%
Seafennel 89997-98-8 Crithmum maritimum L., fam. Apiaceae (Umbelliferae) 0.39%
Daphne genkwa Daphne genkwa Sieb. et Zucc., fam. Thymelaeaceae 0.01%
Rhus coriaria Rhus coriaria L., fam. Anarcadiaceae 2.5%
Rosa centifolia (Poland) Rosa centifolia L., fam. Rosaceae 0.98%
Alseuosmia macrophylla Alseuosmia macrophylla A. Cunn, fam. Alseuosmiaceae 0.2%
Salvia syriaca (Turkey) Salvia syriaca L., fam. Lamiaceae (Labiatea) 0.37%
Wiedemannia orientalis Wiedemannia orientalis Fisch. et Mey., fam. Lamiaceae (Labiatae) 0.21%
Sideritis condensata Sideritis condensata Boiss. et Heldr., fam. Lamiaceae (Labiatae) 0.6%
Narcissus tazetta (var. chinensis) 8023-75-4 Narcissus tazetta L., var. chinensis, fam. Amaryllidaceae 0.65%
Rose (India) 1 8007-01-7 Rosa damascena Mill., fam. Rosaceae 2.48%
Rose (Bulgaria) 4b 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.8%
Rose (Bulgaria) 4c 8007-01-0 Rosa damascena Mill., fam. Rosaceae 2.7%
Litsea cubeba (India) 2a stem 68555-99-2 Litsea cubeba (Lour.) Pers. (L. citrata Blume), fam. Lauraceae 0.1%
Bifora radians (Turkey) Bifora radians Bieb., fam. Apiaceae (Umbelliferae) 0.1%
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 0.7%
Lemon balm (Slovak Republic) 8014-71-9 Melissa officinalis L., fam. Lamiaceae (Labiatae) 0.01%
Sage, spanish 2 8016-65-7 Salvia lavandulaefolia Vahl., fam. Lamiaceae (Labiatae) 0.3%
Acacia caven flower Acacia caven (Mol.) Mol., fam. Mimosaceae (Leguminosae) 1.6%
Nepeta betonicifolia (Turkey) Nepeta betonicifolia C.A. Meyer, fam. Lamiaceae (Labiatae) 0.4%
Pinus sylvestris (Greece) 8023-99-2 Pinus sylvestris L. (Scotch pine), fam. Pinaceae 1.1%
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) 0.3%
Oregano, mexican (Guatemala) Lippia graveolens HBK., fam. Verbenaceae 0.1%
Tanacetum balsamita Tanacetum balsamita L., fam. Asteraceae (Compositae) 0.1%
Salvia argentea (Greece) Salvia argentea L., fam. Lamiaceae (Labiatae) 2.4%
Rocket leaf 1 Eruca sativa L., fam. Brassicaceae 0.84%
Ferula elaeochytris fruit Ferula elaeochytris Korovin, fam. Apiaceae (Umbelliferae) 0.2%