Heptane

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  • Identifiers

    CAS number
    142-82-5

    Molecular formula
    C7H16

    SMILES
    CCCCCCC

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • DB5: 700.0
    • Carbowax: 700.0

  • Odor profile

    Sweet 75.04%
    Ethereal 53.21%
    Gassy 52.91%
    Solvent 27.05%
    Musty 25.99%
    Fresh 21.82%
    Fishy 17.68%
    Alcoholic 17.05%
    Oily 16.81%
    Pungent 16.58%

    Scent© AI

    Odor threshold>

    • Odor Threshold Low: 40.0 [mmHg]. Odor Threshold High: 547.0 [mmHg]. Detection odor threshold from AIHA (mean = 230 ppm)
    • The odor threshold for heptane is 200 mg/cu m (low) and 1280 mg/cu m (high)

  • Properties

    XLogP3-AA
    4.4

    Molecular weight
    100.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -131 °F (USCG, 1999)
    • -90.549 °C
    • -90.6 °C
    • -90.7 °C
    • -131 °F

    Boiling point

    • 209.1 °F at 760 mmHg (USCG, 1999)
    • 98.38 °C
    • 98.00 to 99.00 °C. @ 760.00 mm Hg
    • 98.4 °C
    • 209 °F

    Flash point est.
    -0.95 ˚C

    Flash point expt.

    • 25 °F (USCG, 1999)
    • -4 °C
    • 25 °F (Closed Cup)
    • 30 °F (-1 °C), open cup
    • -7 °C c.c.
    • 25 °F

    Solubility expt.

    • 0.0003 % (NIOSH, 2024)
    • In water, 3.40 mg/L at 25 °C
    • Soluble in carbon tetrachloride; very soluble in ethanol; miscible with ethyl ether, acetone, benzene, chloroform, and petroleum ether
    • 0.0034 mg/mL at 25 °C
    • Solubility in water, mg/l at 25 °C: 2.2 (very poor)
    • 0.0003%

  • Synonyms

    • HEPTANE
    • n-Heptane
    • 142-82-5
    • Heptan
    • Heptyl hydride
    • Dipropyl methane
    • Dipropylmethane
    • Gettysolve-C
    • Skellysolve C
    • Heptanen
    • Eptani
    • HSDB 90
    • NSC 62784
    • Heptanes
    • EINECS 205-563-8
    • MFCD00009544
    • UNII-456148SDMJ
    • DTXSID6024127
    • CHEBI:43098
    • AI3-28784
    • 456148SDMJ
    • NSC-62784
    • UN1206
    • DTXCID004127
    • EC 205-563-8
    • HEPTANE (II)
    • HEPTANE [II]
    • Pentane, ethyl-
    • Heptan [Polish]
    • Eptani [Italian]
    • Heptanen [Dutch]
    • normal-Heptane
    • HP6
    • heptan-e
    • 2ygu
    • Heptane; Dipropylmethane; Heptyl hydride; NSC 62784; Skellysolve C; n-Heptane
    • Heptane, for HPLC
    • n-Heptane, anhydrous
    • Heptane (GC grade)
    • n-Heptane HPLC grade
    • n-Heptane, HPLC grade
    • HEPTANE [HSDB]
    • Heptane, 99.5%
    • Heptane, technical grade
    • HEPTANE (N)
    • N-HEPTANE [MI]
    • HEPTANE [USP-RS]
    • Heptane, anhydrous, 99%
    • Exxsol heptane (Salt/Mix)
    • Heptane, p.a., 95%
    • Heptane, Laboratory Reagent
    • Heptane, analytical standard
    • Heptane, AR, >=99%
    • Heptane, LR, >=99%
    • WLN: 7H
    • Heptane, ASTM, 99.8%
    • n-C7H16
    • Heptane, p.a., 95.0%
    • n-Heptane, Environmental Grade
    • CHEMBL134658
    • Heptane, for HPLC, >=96%
    • Heptane, for HPLC, >=99%
    • CH3-(CH2)5-CH3
    • DTXSID80188294
    • Heptane, HPLC grade, >=99%
    • Heptane, ReagentPlus(R), 99%
    • Heptane, purification grade, 99%
    • Heptane, >=99% (capillary GC)
    • Heptane, biotech. grade, >=99%
    • Heptanes (30-40 % n-heptane)
    • Heptane, for HPLC, >=99.5%
    • NSC62784
    • Tox21_201213
    • Heptane, puriss., >=99% (GC)
    • LMFA11000575
    • AKOS009158011
    • Heptane, p.a., 88.0-92.0%
    • Heptane, UV HPLC spectroscopic, 95%
    • Heptane, SAJ first grade, >=98.0%
    • Heptane, spectrophotometric grade, 99%
    • Heptane, SAJ special grade, >=99.0%
    • NCGC00248959-01
    • NCGC00258765-01
    • CAS-142-82-5
    • Heptane, UV HPLC spectroscopic, 99.5%
    • Heptanes [UN1206] [Flammable liquid]
    • LS-13366
    • n-Heptane 100 microg/mL in Acetonitrile
    • H0027
    • H0088
    • H0491
    • Heptane, puriss. p.a., >=99.5% (GC)
    • NS00004625
    • Q0037
    • A807968
    • Q310957
    • n-Heptane HPLC, UV-IR min. 99%, isocratic grade
    • n-Heptane, Spectrophotometric Grade, 99% n-Heptan
    • F1908-0180
    • B7F4D751-FB0E-4F48-9829-D952CEC36530
    • Heptane, United States Pharmacopeia (USP) Reference Standard
    • InChI=1/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H
    • Heptane, Pharmaceutical Secondary Standard; Certified Reference Material
    • Heptane, puriss. p.a., Reag. Ph. Eur., >=99% n-heptane basis (GC)
    • Heptane Fraction, puriss. p.a., Reag. Ph. Eur., >=99% n-heptane basis (GC)
    • Heptane, puriss., absolute, over molecular sieve (H2O <=0.005%), >=99.5% (GC)
    • 205-563-8

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 520.8
    methanol 212.08
    isopropanol 662.19
    water 0.01
    ethyl acetate 1020.48
    n-propanol 677.53
    acetone 911.96
    n-butanol 1046.02
    acetonitrile 478.49
    DMF 485.36
    toluene 957.64
    isobutanol 607.7
    1,4-dioxane 1627.62
    methyl acetate 599.8
    THF 3989.44
    2-butanone 989.91
    n-pentanol 623.57
    sec-butanol 892.39
    n-hexane 2461.64
    ethylene glycol 30.76
    NMP 756.12
    cyclohexane 3244.43
    DMSO 653.25
    n-butyl acetate 3479.6
    n-octanol 696.91
    chloroform 2501.45
    n-propyl acetate 891.84
    acetic acid 271.33
    dichloromethane 2132.63
    cyclohexanone 2138.66
    propylene glycol 86.2
    isopropyl acetate 759.47
    DMAc 354.92
    2-ethoxyethanol 350.65
    isopentanol 926.74
    n-heptane 6058.37
    ethyl formate 465.15
    1,2-dichloroethane 1461.65
    n-hexanol 2190.02
    2-methoxyethanol 470.92
    isobutyl acetate 606.25
    tetrachloromethane 834.74
    n-pentyl acetate 1006.67
    transcutol 1381.92
    n-heptanol 780.0
    ethylbenzene 565.14
    MIBK 720.19
    2-propoxyethanol 1183.23
    tert-butanol 1158.34
    MTBE 1441.3
    2-butoxyethanol 638.31
    propionic acid 354.7
    o-xylene 510.52
    formic acid 19.53
    diethyl ether 1927.58
    m-xylene 552.79
    p-xylene 686.09
    chlorobenzene 928.25
    dimethyl carbonate 115.51
    n-octane 1085.4
    formamide 34.59
    cyclopentanone 1888.3
    2-pentanone 1194.46
    anisole 550.94
    cyclopentyl methyl ether 2073.82
    gamma-butyrolactone 1371.27
    1-methoxy-2-propanol 528.01
    pyridine 1501.79
    3-pentanone 768.81
    furfural 811.07
    n-dodecane 417.01
    diethylene glycol 280.83
    diisopropyl ether 761.76
    tert-amyl alcohol 1037.19
    acetylacetone 715.13
    n-hexadecane 486.13
    acetophenone 406.27
    methyl propionate 506.67
    isopentyl acetate 2341.66
    trichloroethylene 1798.0
    n-nonanol 657.75
    cyclohexanol 1336.56
    benzyl alcohol 297.33
    2-ethylhexanol 2502.66
    isooctanol 702.8
    dipropyl ether 4922.15
    1,2-dichlorobenzene 722.82
    ethyl lactate 196.44
    propylene carbonate 918.91
    n-methylformamide 180.36
    2-pentanol 962.82
    n-pentane 1650.15
    1-propoxy-2-propanol 1789.37
    1-methoxy-2-propyl acetate 1094.08
    2-(2-methoxypropoxy) propanol 443.56
    mesitylene 398.86
    ε-caprolactone 1577.22
    p-cymene 981.62
    epichlorohydrin 1518.44
    1,1,1-trichloroethane 1941.09
    2-aminoethanol 105.96
    morpholine-4-carbaldehyde 624.97
    sulfolane 1363.93
    2,2,4-trimethylpentane 455.13
    2-methyltetrahydrofuran 3383.54
    n-hexyl acetate 1173.08
    isooctane 425.11
    2-(2-butoxyethoxy)ethanol 663.9
    sec-butyl acetate 616.98
    tert-butyl acetate 819.92
    decalin 811.69
    glycerin 83.37
    diglyme 1260.23
    acrylic acid 201.56
    isopropyl myristate 634.21
    n-butyric acid 974.7
    acetyl acetate 466.39
    di(2-ethylhexyl) phthalate 294.74
    ethyl propionate 686.41
    nitromethane 365.92
    1,2-diethoxyethane 1921.77
    benzonitrile 634.94
    trioctyl phosphate 317.91
    1-bromopropane 2630.83
    gamma-valerolactone 1422.04
    n-decanol 510.37
    triethyl phosphate 576.88
    4-methyl-2-pentanol 522.48
    propionitrile 778.43
    vinylene carbonate 562.6
    1,1,2-trichlorotrifluoroethane 588.54
    DMS 343.4
    cumene 390.69
    2-octanol 611.88
    2-hexanone 1102.05
    octyl acetate 648.11
    limonene 2154.55
    1,2-dimethoxyethane 1255.14
    ethyl orthosilicate 665.66
    tributyl phosphate 422.95
    diacetone alcohol 607.86
    N,N-dimethylaniline 376.1
    acrylonitrile 542.36
    aniline 572.1
    1,3-propanediol 243.79
    bromobenzene 1214.61
    dibromomethane 2331.44
    1,1,2,2-tetrachloroethane 1749.91
    2-methyl-cyclohexyl acetate 1124.22
    tetrabutyl urea 543.86
    diisobutyl methanol 1403.79
    2-phenylethanol 620.49
    styrene 662.43
    dioctyl adipate 647.87
    dimethyl sulfate 155.17
    ethyl butyrate 2240.41
    methyl lactate 140.26
    butyl lactate 509.46
    diethyl carbonate 973.96
    propanediol butyl ether 345.03
    triethyl orthoformate 1466.03
    p-tert-butyltoluene 931.1
    methyl 4-tert-butylbenzoate 440.64
    morpholine 1821.05
    tert-butylamine 1253.67
    n-dodecanol 438.32
    dimethoxymethane 503.91
    ethylene carbonate 618.62
    cyrene 278.12
    2-ethoxyethyl acetate 646.07
    2-ethylhexyl acetate 2208.32
    1,2,4-trichlorobenzene 719.91
    4-methylpyridine 1321.61
    dibutyl ether 2682.4
    2,6-dimethyl-4-heptanol 1403.79
    DEF 920.85
    dimethyl isosorbide 932.2
    tetrachloroethylene 1081.1
    eugenol 349.34
    triacetin 478.01
    span 80 680.35
    1,4-butanediol 84.6
    1,1-dichloroethane 1697.87
    2-methyl-1-pentanol 604.41
    methyl formate 132.8
    2-methyl-1-butanol 801.57
    n-decane 824.19
    butyronitrile 1316.71
    3,7-dimethyl-1-octanol 942.69
    1-chlorooctane 1259.18
    1-chlorotetradecane 487.76
    n-nonane 1030.46
    undecane 554.28
    tert-butylcyclohexane 726.45
    cyclooctane 1224.05
    cyclopentanol 1195.26
    tetrahydropyran 3835.74
    tert-amyl methyl ether 1092.11
    2,5,8-trioxanonane 747.61
    1-hexene 2970.97
    2-isopropoxyethanol 354.82
    2,2,2-trifluoroethanol 50.3
    methyl butyrate 1017.85

    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
Thyme 5 8007-46-3 Thymus vulgaris L., fam. Lamiaceae (Labiatae) 0.01%
Cardamom seed 2 8000-66-6 Elettaria cardamomum (L.) Maton, fam. Zingiberaceae 1.79%
Cymbidium sinense flower headspace (China) Cymbidium sinense (Andr.) Willd., fam. Orchidaceae 3.21%
Carlina acaulis root Carlina acaulis L., fam. Asteraceae (Compositae) 0.5%
Mullilam leaf (India) Zanthoxylum rhetsa D.C. syn. Z. limonella (Dennst.) Alston, fam. Rutaceae 3.5%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.4%
Truffle, Asian Tuber indicum Cooke et Mass. (T. himalayense Zhang-Minter),fam.Ascomycetae 1.0%
Patchouli (China) 3a root 8014-09-3 Pogostemon cablin Benth., fam. Lamiaceae (Labiatae) 0.19%
Patchouli (China) 3b rhizome 8014-09-3 Pogostemon cablin Benth., fam. Lamiaceae (Labiatae) 0.7%
Pinus oocarpa (Venezuela) Pinus oocarpa Schiede, fam. Pineaceae 24.3%