2-Chloroheptane

Overview IFRA Request a quote

  • Identifiers

    CAS number
    1001-89-4

    Molecular formula
    C7H15Cl

    SMILES
    CCCCCC(C)Cl

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Citrus 47.77%
    Floral 42.14%
    Sweet 42.13%
    Fresh 41.77%
    Waxy 37.61%
    Fruity 36.28%
    Herbal 33.13%
    Oily 31.69%
    Fatty 31.0%
    Gassy 29.56%

     

    Flavor
    Ammoniacal 27.01%
    Fishy 26.81%
    Ammonia 24.17%
    Skunky 23.12%
    Sulfurous 23.02%
    Glue 22.79%
    Bloody 22.16%
    Delicate 21.92%
    Leathery 21.72%
    Yeasty 20.88%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    3.6

    pKa est.
    8.06 (weak base)

    Molecular weight
    134.65 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    147°C

    Flash point

    • 36.64 ˚C est.

  • Synonyms

    • 2-Chloroheptane
    • 1001-89-4
    • EINECS 213-683-7
    • DTXSID80905206
    • RefChem:470457
    • DTXCID101334314
    • 213-683-7
    • Heptane, 2-chloro-
    • MFCD00039353
    • 2-Heptyl Chloride
    • 2-Chloroheptane, AldrichCPR
    • SCHEMBL43808
    • SCHEMBL1898465
    • SCHEMBL2534473
    • SCHEMBL6841417
    • SCHEMBL11724796
    • AKOS009159114
    • SY052122
    • NS00042691
    • D89310
    • InChI=1/C7H15Cl/c1-3-4-5-6-7(2)8/h7H,3-6H2,1-2H
    • 1001-89-4

  • Applications

    2-Chloroheptane (CAS 1001-89-4) is primarily used as a reactive intermediate and alkylating agent in organic synthesis, enabling SN2 substitutions to access a range of longer-chain alkyl derivatives, alcohols, ethers, and related building blocks. In industrial settings it serves as a precursor for the preparation of aliphatic specialty chemicals, polymer and coating material syntheses, and process intermediates, and is often involved in pharmaceutical development. Its use is guided by safety, handling, and regulatory constraints, and it is commonly encountered in formulation development and scale-up work within chemical manufacturing, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1204.89
    methanol 519.53
    isopropanol 1287.95
    water 0.08
    ethyl acetate 1139.84
    n-propanol 1167.42
    acetone 1418.73
    n-butanol 1599.97
    acetonitrile 710.29
    DMF 653.72
    toluene 937.46
    isobutanol 998.59
    1,4-dioxane 2086.84
    methyl acetate 719.37
    THF 4037.77
    2-butanone 1281.72
    n-pentanol 996.37
    sec-butanol 1275.09
    n-hexane 1301.85
    ethylene glycol 78.44
    NMP 771.36
    cyclohexane 1994.34
    DMSO 928.53
    n-butyl acetate 2680.71
    n-octanol 875.01
    chloroform 2749.47
    n-propyl acetate 893.49
    acetic acid 508.65
    dichloromethane 2098.29
    cyclohexanone 2312.33
    propylene glycol 202.21
    isopropyl acetate 786.36
    DMAc 492.62
    2-ethoxyethanol 570.77
    isopentanol 1332.32
    n-heptane 2521.4
    ethyl formate 578.56
    1,2-dichloroethane 1271.96
    n-hexanol 2462.98
    2-methoxyethanol 791.22
    isobutyl acetate 621.54
    tetrachloromethane 782.33
    n-pentyl acetate 1016.98
    transcutol 2132.07
    n-heptanol 904.94
    ethylbenzene 530.83
    MIBK 780.45
    2-propoxyethanol 1553.94
    tert-butanol 1699.2
    MTBE 1634.97
    2-butoxyethanol 825.45
    propionic acid 523.05
    o-xylene 547.53
    formic acid 54.81
    diethyl ether 1933.76
    m-xylene 611.73
    p-xylene 689.21
    chlorobenzene 909.45
    dimethyl carbonate 142.53
    n-octane 494.5
    formamide 80.69
    cyclopentanone 1902.63
    2-pentanone 1358.0
    anisole 602.72
    cyclopentyl methyl ether 1868.32
    gamma-butyrolactone 1308.97
    1-methoxy-2-propanol 798.59
    pyridine 1541.92
    3-pentanone 808.59
    furfural 892.91
    n-dodecane 217.79
    diethylene glycol 491.98
    diisopropyl ether 704.69
    tert-amyl alcohol 1281.09
    acetylacetone 829.54
    n-hexadecane 254.78
    acetophenone 489.93
    methyl propionate 556.43
    isopentyl acetate 1846.6
    trichloroethylene 1861.91
    n-nonanol 717.11
    cyclohexanol 1722.78
    benzyl alcohol 432.45
    2-ethylhexanol 1951.97
    isooctanol 699.51
    dipropyl ether 3041.13
    1,2-dichlorobenzene 700.54
    ethyl lactate 229.87
    propylene carbonate 825.84
    n-methylformamide 269.45
    2-pentanol 1180.88
    n-pentane 1078.99
    1-propoxy-2-propanol 1732.35
    1-methoxy-2-propyl acetate 1072.46
    2-(2-methoxypropoxy) propanol 615.02
    mesitylene 425.01
    ε-caprolactone 1526.95
    p-cymene 726.21
    epichlorohydrin 1472.02
    1,1,1-trichloroethane 1797.72
    2-aminoethanol 233.16
    morpholine-4-carbaldehyde 848.25
    sulfolane 1198.18
    2,2,4-trimethylpentane 300.15
    2-methyltetrahydrofuran 3264.56
    n-hexyl acetate 1178.94
    isooctane 261.87
    2-(2-butoxyethoxy)ethanol 839.69
    sec-butyl acetate 619.52
    tert-butyl acetate 830.77
    decalin 468.89
    glycerin 180.34
    diglyme 1580.38
    acrylic acid 302.32
    isopropyl myristate 550.72
    n-butyric acid 1241.83
    acetyl acetate 520.06
    di(2-ethylhexyl) phthalate 358.66
    ethyl propionate 606.57
    nitromethane 571.31
    1,2-diethoxyethane 1835.39
    benzonitrile 800.25
    trioctyl phosphate 323.34
    1-bromopropane 1930.06
    gamma-valerolactone 1600.38
    n-decanol 510.82
    triethyl phosphate 444.7
    4-methyl-2-pentanol 616.88
    propionitrile 889.1
    vinylene carbonate 593.28
    1,1,2-trichlorotrifluoroethane 711.37
    DMS 406.45
    cumene 341.45
    2-octanol 704.16
    2-hexanone 1177.59
    octyl acetate 617.64
    limonene 1533.85
    1,2-dimethoxyethane 1486.49
    ethyl orthosilicate 491.5
    tributyl phosphate 408.15
    diacetone alcohol 705.72
    N,N-dimethylaniline 419.47
    acrylonitrile 626.94
    aniline 714.01
    1,3-propanediol 449.87
    bromobenzene 1067.39
    dibromomethane 2025.55
    1,1,2,2-tetrachloroethane 1619.81
    2-methyl-cyclohexyl acetate 917.71
    tetrabutyl urea 529.12
    diisobutyl methanol 919.21
    2-phenylethanol 715.95
    styrene 618.07
    dioctyl adipate 672.84
    dimethyl sulfate 185.11
    ethyl butyrate 1557.47
    methyl lactate 188.18
    butyl lactate 563.1
    diethyl carbonate 707.77
    propanediol butyl ether 593.24
    triethyl orthoformate 1033.98
    p-tert-butyltoluene 697.27
    methyl 4-tert-butylbenzoate 510.7
    morpholine 2442.41
    tert-butylamine 1507.85
    n-dodecanol 403.18
    dimethoxymethane 611.15
    ethylene carbonate 644.07
    cyrene 395.12
    2-ethoxyethyl acetate 808.35
    2-ethylhexyl acetate 1674.52
    1,2,4-trichlorobenzene 714.43
    4-methylpyridine 1499.34
    dibutyl ether 1924.17
    2,6-dimethyl-4-heptanol 919.21
    DEF 921.31
    dimethyl isosorbide 1058.17
    tetrachloroethylene 1097.03
    eugenol 436.36
    triacetin 623.72
    span 80 799.95
    1,4-butanediol 183.52
    1,1-dichloroethane 1747.54
    2-methyl-1-pentanol 831.53
    methyl formate 201.12
    2-methyl-1-butanol 1146.92
    n-decane 462.42
    butyronitrile 1606.52
    3,7-dimethyl-1-octanol 838.66
    1-chlorooctane 880.95
    1-chlorotetradecane 323.59
    n-nonane 550.97
    undecane 296.03
    tert-butylcyclohexane 412.19
    cyclooctane 666.66
    cyclopentanol 1444.15
    tetrahydropyran 3877.27
    tert-amyl methyl ether 1098.04
    2,5,8-trioxanonane 987.6
    1-hexene 2077.48
    2-isopropoxyethanol 525.69
    2,2,2-trifluoroethanol 109.81
    methyl butyrate 914.28

    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