Heptadecane

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  • Identifiers

    CAS number
    629-78-7

    Molecular formula
    C17H36

    SMILES
    CCCCCCCCCCCCCCCCC

    Safety labels

    Health Hazard
    Health

    Retention indicies (RI)

    • DB5: 1700.0
    • Carbowax: 1700.0

  • Odor profile

    Waxy 80.54%
    Fatty 30.21%
    Oily 29.62%
    Sweet 24.72%
    Gassy 21.99%
    Odorless 20.65%
    Fishy 17.33%
    Meaty 15.35%
    Clean 14.52%
    Burnt 12.93%

    Scent© AI

  • Properties

    XLogP3-AA
    8.8

    pKa est.
    8.83 (weak base)

    Molecular weight
    240.5 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Melting point expt.

    • 72 °F (NTP, 1992)
    • 21.97 °C

    Boiling point

    • 575.2 °F at 760 mmHg (NTP, 1992)
    • 303 °C

    Flash point est.
    138.97 ˚C

    Flash point expt.

    • 149 °C (300 °F) - closed cup

    Solubility expt.

    • In water, 2.3X10-3 mg/L at 25 °C
    • Insoluble in water
    • Slightly soluble in ethanol, carbon tetrachloride; soluble in ethyl ether

  • Synonyms

    • HEPTADECANE
    • n-Heptadecane
    • 629-78-7
    • Heptadekan
    • EINECS 211-108-4
    • Normal-heptadecane
    • NSC 172782
    • BRN 1738898
    • DTXSID7047061
    • CHEBI:16148
    • AI3-36898
    • MFCD00009002
    • NSC-172782
    • H7C0J39XUM
    • DTXCID5027061
    • HSDB 8347
    • CH3-[CH2]15-CH3
    • 4-01-00-00548 (Beilstein Handbook Reference)
    • Hexadecane, methyl-
    • Heptadecane, analytical standard
    • CH3-(CH2)15-CH3
    • Heptadecane; NSC 172782; TS 7; n-Heptadecane
    • UNII-H7C0J39XUM
    • nHeptadecane
    • Heptadecane, n
    • Heptadecane purum
    • PJ8
    • Heptadecane, 99%
    • n-Heptadecane (d36)
    • CHEMBL3185332
    • Tox21_302278
    • LMFA11000003
    • NSC172782
    • STL355860
    • AKOS000487450
    • HY-W131351
    • Heptadecane, purum, >=98.0% (GC)
    • NCGC00256101-01
    • AS-56326
    • CAS-629-78-7
    • DB-054356
    • CS-0197341
    • H0023
    • NS00012511
    • C01816
    • D97702
    • Q150888
    • 43B472DE-3A6B-4855-8457-9D679B0D1C87

  • Applications

    Heptadecane (n-heptadecane, CAS 629-78-7) is a straight-chain C17 alkane widely used as an analytical reference in gas chromatography: a member of the n-alkane ladder for Kovats retention index and retention-time calibration, and as an internal/external standard for GC-FID/GC-MS quantification in petrochemical, environmental and fragrance matrices; in catalysis and oil processing research it serves as a probe molecule to evaluate hydrocracking, isomerization and dehydrocyclization catalysts and to model long-chain paraffin behavior in lubricants and fuels; in combustion and energy science it is included in diesel/jet surrogate formulations to tune ignition quality and boiling distribution and as a standard fluid for ignition-delay and oxidation-kinetics measurements; with a melting point near room temperature and high latent heat it is employed as a phase-change material for thermal energy storage in building materials, cold-chain packaging, microclimate textiles and electronics thermal management, often via micro- or nano-encapsulation; additionally, owing to its inertness and hydrophobicity, heptadecane is used as a nonpolar solvent/carrier for surface reactions and nanoparticle dispersions, as a diluent in calibration blends, as a model substrate in biodegradation and bioremediation studies, and as a hydrocarbon source marker in geochemistry and pollution monitoring.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 90.89
    methanol 33.04
    isopropanol 184.36
    water 0.0
    ethyl acetate 1563.29
    n-propanol 192.6
    acetone 749.46
    n-butanol 348.24
    acetonitrile 161.63
    DMF 490.41
    toluene 1274.75
    isobutanol 260.09
    1,4-dioxane 1738.2
    methyl acetate 638.26
    THF 4582.12
    2-butanone 1096.44
    n-pentanol 265.75
    sec-butanol 349.49
    n-hexane 1887.28
    ethylene glycol 4.39
    NMP 1278.45
    cyclohexane 5832.1
    DMSO 619.4
    n-butyl acetate 3832.19
    n-octanol 465.64
    chloroform 2517.79
    n-propyl acetate 1639.46
    acetic acid 109.39
    dichloromethane 2382.08
    cyclohexanone 3438.86
    propylene glycol 18.25
    isopropyl acetate 1759.26
    DMAc 801.86
    2-ethoxyethanol 256.81
    isopentanol 573.61
    n-heptane 5140.93
    ethyl formate 351.02
    1,2-dichloroethane 2196.82
    n-hexanol 698.97
    2-methoxyethanol 251.14
    isobutyl acetate 1396.32
    tetrachloromethane 1070.14
    n-pentyl acetate 1993.47
    transcutol 2008.54
    n-heptanol 467.19
    ethylbenzene 881.7
    MIBK 1601.77
    2-propoxyethanol 671.36
    tert-butanol 630.49
    MTBE 2105.92
    2-butoxyethanol 572.22
    propionic acid 197.84
    o-xylene 1004.6
    formic acid 5.75
    diethyl ether 2247.89
    m-xylene 950.41
    p-xylene 1200.65
    chlorobenzene 1137.36
    dimethyl carbonate 224.6
    n-octane 1068.72
    formamide 14.51
    cyclopentanone 2714.3
    2-pentanone 1676.94
    anisole 1031.45
    cyclopentyl methyl ether 3793.4
    gamma-butyrolactone 1887.73
    1-methoxy-2-propanol 396.25
    pyridine 1452.88
    3-pentanone 1544.59
    furfural 964.91
    n-dodecane 319.82
    diethylene glycol 127.18
    diisopropyl ether 1766.81
    tert-amyl alcohol 741.26
    acetylacetone 1499.9
    n-hexadecane 405.75
    acetophenone 974.87
    methyl propionate 822.58
    isopentyl acetate 3512.4
    trichloroethylene 2802.15
    n-nonanol 524.43
    cyclohexanol 1140.96
    benzyl alcohol 311.71
    2-ethylhexanol 1462.05
    isooctanol 594.71
    dipropyl ether 7009.03
    1,2-dichlorobenzene 1271.23
    ethyl lactate 315.35
    propylene carbonate 1195.83
    n-methylformamide 99.49
    2-pentanol 548.14
    n-pentane 1138.83
    1-propoxy-2-propanol 1355.53
    1-methoxy-2-propyl acetate 1995.01
    2-(2-methoxypropoxy) propanol 628.19
    mesitylene 930.3
    ε-caprolactone 2308.71
    p-cymene 1367.17
    epichlorohydrin 2118.79
    1,1,1-trichloroethane 3290.46
    2-aminoethanol 22.42
    morpholine-4-carbaldehyde 964.65
    sulfolane 2513.34
    2,2,4-trimethylpentane 599.28
    2-methyltetrahydrofuran 4082.4
    n-hexyl acetate 1793.14
    isooctane 550.36
    2-(2-butoxyethoxy)ethanol 783.59
    sec-butyl acetate 1688.07
    tert-butyl acetate 2624.58
    decalin 1394.11
    glycerin 27.47
    diglyme 2188.3
    acrylic acid 100.32
    isopropyl myristate 1143.09
    n-butyric acid 650.86
    acetyl acetate 892.97
    di(2-ethylhexyl) phthalate 403.04
    ethyl propionate 1652.74
    nitromethane 269.12
    1,2-diethoxyethane 3350.53
    benzonitrile 580.61
    trioctyl phosphate 419.42
    1-bromopropane 2764.63
    gamma-valerolactone 1927.17
    n-decanol 383.96
    triethyl phosphate 1330.33
    4-methyl-2-pentanol 505.3
    propionitrile 380.54
    vinylene carbonate 654.34
    1,1,2-trichlorotrifluoroethane 781.41
    DMS 759.28
    cumene 699.62
    2-octanol 506.26
    2-hexanone 1567.23
    octyl acetate 995.84
    limonene 2999.48
    1,2-dimethoxyethane 1562.33
    ethyl orthosilicate 1559.45
    tributyl phosphate 617.11
    diacetone alcohol 1158.68
    N,N-dimethylaniline 905.06
    acrylonitrile 243.83
    aniline 598.36
    1,3-propanediol 74.52
    bromobenzene 1738.99
    dibromomethane 2176.45
    1,1,2,2-tetrachloroethane 3113.03
    2-methyl-cyclohexyl acetate 2221.5
    tetrabutyl urea 870.33
    diisobutyl methanol 1660.03
    2-phenylethanol 495.46
    styrene 942.01
    dioctyl adipate 1176.13
    dimethyl sulfate 421.8
    ethyl butyrate 4073.87
    methyl lactate 170.49
    butyl lactate 715.72
    diethyl carbonate 1848.9
    propanediol butyl ether 266.68
    triethyl orthoformate 3203.92
    p-tert-butyltoluene 1402.65
    methyl 4-tert-butylbenzoate 1057.79
    morpholine 1757.72
    tert-butylamine 777.76
    n-dodecanol 327.08
    dimethoxymethane 691.23
    ethylene carbonate 809.49
    cyrene 481.41
    2-ethoxyethyl acetate 1399.28
    2-ethylhexyl acetate 3466.77
    1,2,4-trichlorobenzene 1322.14
    4-methylpyridine 1511.19
    dibutyl ether 3903.77
    2,6-dimethyl-4-heptanol 1660.03
    DEF 1699.53
    dimethyl isosorbide 1703.19
    tetrachloroethylene 1785.01
    eugenol 548.44
    triacetin 1213.03
    span 80 665.52
    1,4-butanediol 30.42
    1,1-dichloroethane 2043.52
    2-methyl-1-pentanol 443.69
    methyl formate 94.33
    2-methyl-1-butanol 453.22
    n-decane 763.98
    butyronitrile 678.04
    3,7-dimethyl-1-octanol 850.59
    1-chlorooctane 1469.82
    1-chlorotetradecane 555.14
    n-nonane 907.95
    undecane 457.78
    tert-butylcyclohexane 1088.57
    cyclooctane 2127.43
    cyclopentanol 838.71
    tetrahydropyran 4560.46
    tert-amyl methyl ether 1969.26
    2,5,8-trioxanonane 1212.48
    1-hexene 1877.48
    2-isopropoxyethanol 351.71
    2,2,2-trifluoroethanol 41.97
    methyl butyrate 1991.71

    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) 0.26%
Indian dill Anethum sowa Roxb., fam. Apiaceae (Umbelliferae) 0.05%
Lily headspace Lilium candidum L., fam. Liliaceae 8.0%
Rue (Malaysia) 1 8014-29-7 Ruta graveolens L., fam. Rutaceae 0.29%
Daphne genkwa Daphne genkwa Sieb. et Zucc., fam. Thymelaeaceae 0.01%
Coriander fruit (Finland) 2 8008-52-4 Coriandrum sativum L., fam. Apiaceae (Umbelliferae) 0.01%
Thyme 4 8007-46-3 Thymus vulgaris L., fam. Lamiaceae (Labiatae) 0.27%
Pear (Japan), Asian Pyrus serotina Rehder (Asian pear), cultivar Chojui, fam. Rosaceae 0.01%
Kaempferia galanga rhizome (Malaysia) Kaempferia galanga L. (Alpinia sessilis Kon.), fam. Zingiberaceae 0.36%
Rose headspace 1 8007-01-0 Rosa damascena Mill., cv. Othello, fam. Rosaceae 0.2%
Mustard, flowers 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 0.5%
Mustard, leaves & stems 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 0.01%
Mustard, root 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 0.1%
Chaenomeles speciosa (Flowering Quince) Chaenameles speciosa Nakai, fam. Rosaceae 0.3%
Oregano, greek (Turkey) 2 84012-24-8 Origanum vulgare L. ssp. hirtum (Link) Ietsw., fam. Lamiaceae (Labiatae) 0.1%
Rosa centifolia (Poland) Rosa centifolia L., fam. Rosaceae 0.8%
Alpinia conchigera (Malaysia) Alpinia conchigera Griff, fam. Zingiberaceae 0.62%
Pistacia vera fruit hull (Turkey) Pistacia vera L., fam. Anacardiaceae 0.02%
Rhubarb root Rheum palmatum L., fam. Polygonaceae 0.01%
Boronia megastigma 91771-36-7 Boronia megastigma Nees., fam. Rutaceae 0.7%
Rosa odorata (China) Rosa odorata Sweet, fam. Rosaceae 1.05%
Acacia confusa flower (China) Acacia confusa Merr., fam. Mimosaceae (Leguminosae) 2.05%
Lemon flower headspace (clone SG) 84929-31-7 Citrus limon (L.) Burm. f., fam. Rutaceae 0.7%
Lemon flower headspace (clone ZH) 84929-31-7 Citrus limon (L.) Burm. f., fam. Rutaceae 1.0%
Narcissus tazetta (var. chinensis) 8023-75-4 Narcissus tazetta L., var. chinensis, fam. Amaryllidaceae 0.01%
Rose (Turkey) 4 8007-01-7 Rosa damascena Mill., fam. Rosaceae 1.36%
Rosa rugosa (China) 1 Rosa rugosa Thunb. (hybrids), fam. Rosaceae 0.15%
Rose (India) 1 8007-01-7 Rosa damascena Mill., fam. Rosaceae 1.83%
Rose (China) 1a 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.19%
Rose (China) 1b 8007-01-0 Rosa species (France), fam. Rosaceae 1.78%
Rose (China) 1c 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.21%
Rose (China) 1d 8007-01-0 Rosa species (Moroccan), fam. Rosaceae 0.13%
Rose (Turkey) 5 8007-01-0 Rosa damascena Mill., fam. Rosaceae 2.0%
Rose headspace 2 8007-01-0 Rosa damascena Mill., cv. rose de resht, fam. Rosaceae 0.65%
Solanum stuckertii flower Solanum stuckertii Bitter, fam. Solanaceae 1.36%
Solanum incisum flower Solanum incisum Griseb., fam. Solanaceae 0.29%
Rose (Bulgaria) 4a 8007-01-0 Rosa damascena Mill., fam. Rosaceae 1.6%
Rose (Bulgaria) 4b 8007-01-0 Rosa damascena Mill., fam. Rosaceae 3.5%
Rose (Bulgaria) 4c 8007-01-0 Rosa damascena Mill., fam. Rosaceae 1.5%
Monizia edulis Monizia edulis Lowe [Melanoselinum edulis (Lowe) Drude], fam. Apiaceae 0.01%
Cabore (Brazil) Micrastur ruficolis, fam. Leguminosae (so-called: officially unknown) 0.3%
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) 0.65%
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) 1.0%
Premna serratifolia flower bud Premna serratifolia L. (P.obtusifolia Br.R., P.taitensis Sch.),Verbenaceae 0.05%
Ketaki (India) Pandanus fascicularis Lam., var. Ketaki, fam. Pandanaceae 0.3%
Mullilam leaf (India) Zanthoxylum rhetsa D.C. syn. Z. limonella (Dennst.) Alston, fam. Rutaceae 2.9%
Mullilam seed (India) Zanthoxylum rhetsa D.C. syn. Z. limonella (Dennst.) Alston, fam. Rutaceae 0.01%