Heptylcyclohexane

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  • Identifiers

    CAS number
    5617-41-4

    Molecular formula
    C13H26

    SMILES
    CCCCCCCC1CCCCC1

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Waxy 56.81%
    Sweet 36.59%
    Gassy 29.16%
    Fatty 25.19%
    Oily 23.07%
    Citrus 20.7%
    Clean 17.94%
    Dry 16.76%
    Fishy 16.02%
    Fresh 15.73%

     

    Flavor
    Alkane 50.22%
    Waxy 40.49%
    Slightly waxy 21.18%
    Incense 20.38%
    Diterpene 20.31%
    Mild 20.28%
    Delicate 20.23%
    Grapefruit peel 20.19%
    Citrus peel 20.19%
    Low 19.9%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    6.8

    pKa est.
    8.78 (weak base)

    Molecular weight
    182.35 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    249°C

    Flash point

    • 97.52 ˚C est.

  • Synonyms

    • n-Heptylcyclohexane
    • HEPTYLCYCLOHEXANE
    • 5617-41-4
    • Cyclohexane, heptyl-
    • 1-Cyclohexylheptane
    • Heptane, 1-cyclohexyl-
    • n-Heptyl cyclohexane
    • Cyclohexane, n-heptyl-
    • EINECS 227-041-9
    • NSC 102802
    • DTXSID1058636
    • MFCD00019404
    • NSC102802
    • DTXCID9032323
    • AKOS024332797
    • NSC-102802
    • AS-47895
    • DB-052855
    • CS-0368240
    • H0442
    • NS00033473
    • F16715
    • 227-041-9

  • Applications

    Heptylcyclohexane (CAS 5617-41-4) is used as a non-polar solvent and diluent in industrial formulations, for example in coatings, inks, and cleaning products; it also serves as an intermediate in organic synthesis; in plastics and polymer processing, it can function as a processing solvent and diluent in manufacturing; in the fragrance industry it may be used as a solvent carrier or fragrance diluent for aroma compounds; it may also be considered for surface treatment and adhesives applications.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1167.76
    methanol 350.5
    isopropanol 1736.96
    water 0.0
    ethyl acetate 6509.43
    n-propanol 1618.61
    acetone 4497.52
    n-butanol 2374.25
    acetonitrile 1502.18
    DMF 1455.95
    toluene 4755.91
    isobutanol 1548.18
    1,4-dioxane 7686.41
    methyl acetate 2798.66
    THF 15442.37
    2-butanone 5019.43
    n-pentanol 1498.34
    sec-butanol 2223.19
    n-hexane 6619.19
    ethylene glycol 30.63
    NMP 1664.76
    cyclohexane 11348.36
    DMSO 2248.28
    n-butyl acetate 14581.05
    n-octanol 1334.52
    chloroform 7741.04
    n-propyl acetate 4866.16
    acetic acid 481.38
    dichloromethane 8292.83
    cyclohexanone 8334.56
    propylene glycol 118.55
    isopropyl acetate 5727.58
    DMAc 1480.26
    2-ethoxyethanol 1142.83
    isopentanol 2773.81
    n-heptane 9506.57
    ethyl formate 1455.8
    1,2-dichloroethane 7533.5
    n-hexanol 4229.16
    2-methoxyethanol 1447.01
    isobutyl acetate 3384.15
    tetrachloromethane 2148.14
    n-pentyl acetate 4025.77
    transcutol 7617.96
    n-heptanol 1496.76
    ethylbenzene 2252.81
    MIBK 4838.62
    2-propoxyethanol 3425.9
    tert-butanol 3621.44
    MTBE 10070.14
    2-butoxyethanol 1710.81
    propionic acid 749.25
    o-xylene 2144.43
    formic acid 21.36
    diethyl ether 12646.05
    m-xylene 2580.83
    p-xylene 2392.31
    chlorobenzene 3286.97
    dimethyl carbonate 543.4
    n-octane 1946.13
    formamide 59.12
    cyclopentanone 6641.43
    2-pentanone 6501.69
    anisole 2681.64
    cyclopentyl methyl ether 9840.95
    gamma-butyrolactone 4185.96
    1-methoxy-2-propanol 1814.66
    pyridine 5805.8
    3-pentanone 4606.64
    furfural 2082.66
    n-dodecane 716.87
    diethylene glycol 649.75
    diisopropyl ether 5790.94
    tert-amyl alcohol 3082.81
    acetylacetone 4349.99
    n-hexadecane 890.04
    acetophenone 1700.86
    methyl propionate 2732.61
    isopentyl acetate 11389.81
    trichloroethylene 7468.15
    n-nonanol 1368.95
    cyclohexanol 3538.1
    benzyl alcohol 874.61
    2-ethylhexanol 5463.8
    isooctanol 1568.57
    dipropyl ether 20571.42
    1,2-dichlorobenzene 2654.21
    ethyl lactate 614.51
    propylene carbonate 2594.15
    n-methylformamide 392.37
    2-pentanol 2624.25
    n-pentane 4186.53
    1-propoxy-2-propanol 5325.13
    1-methoxy-2-propyl acetate 5951.23
    2-(2-methoxypropoxy) propanol 1364.73
    mesitylene 2005.43
    ε-caprolactone 5424.78
    p-cymene 2592.81
    epichlorohydrin 6333.99
    1,1,1-trichloroethane 8114.93
    2-aminoethanol 144.84
    morpholine-4-carbaldehyde 2211.05
    sulfolane 3832.58
    2,2,4-trimethylpentane 1287.1
    2-methyltetrahydrofuran 13513.6
    n-hexyl acetate 4074.42
    isooctane 1395.81
    2-(2-butoxyethoxy)ethanol 2183.83
    sec-butyl acetate 4016.77
    tert-butyl acetate 7016.43
    decalin 2474.45
    glycerin 134.8
    diglyme 5256.08
    acrylic acid 322.85
    isopropyl myristate 2200.1
    n-butyric acid 2562.07
    acetyl acetate 2598.45
    di(2-ethylhexyl) phthalate 741.16
    ethyl propionate 4209.08
    nitromethane 998.63
    1,2-diethoxyethane 12131.15
    benzonitrile 1799.56
    trioctyl phosphate 747.48
    1-bromopropane 10334.96
    gamma-valerolactone 4871.49
    n-decanol 1035.94
    triethyl phosphate 1966.35
    4-methyl-2-pentanol 1888.85
    propionitrile 2446.04
    vinylene carbonate 1485.04
    1,1,2-trichlorotrifluoroethane 1667.68
    DMS 1449.95
    cumene 1357.46
    2-octanol 1232.07
    2-hexanone 5259.95
    octyl acetate 1953.21
    limonene 5816.25
    1,2-dimethoxyethane 5668.65
    ethyl orthosilicate 2397.03
    tributyl phosphate 1150.04
    diacetone alcohol 2979.13
    N,N-dimethylaniline 1532.36
    acrylonitrile 1508.72
    aniline 2164.76
    1,3-propanediol 489.11
    bromobenzene 4629.49
    dibromomethane 7823.76
    1,1,2,2-tetrachloroethane 7155.39
    2-methyl-cyclohexyl acetate 3759.13
    tetrabutyl urea 1396.25
    diisobutyl methanol 3786.12
    2-phenylethanol 1711.85
    styrene 2764.4
    dioctyl adipate 1943.79
    dimethyl sulfate 672.59
    ethyl butyrate 10578.42
    methyl lactate 445.45
    butyl lactate 1376.9
    diethyl carbonate 4191.11
    propanediol butyl ether 735.16
    triethyl orthoformate 6283.55
    p-tert-butyltoluene 2581.92
    methyl 4-tert-butylbenzoate 1433.7
    morpholine 7583.62
    tert-butylamine 3985.59
    n-dodecanol 887.44
    dimethoxymethane 2686.54
    ethylene carbonate 1934.41
    cyrene 691.83
    2-ethoxyethyl acetate 3413.86
    2-ethylhexyl acetate 9970.58
    1,2,4-trichlorobenzene 2602.28
    4-methylpyridine 5292.37
    dibutyl ether 10466.2
    2,6-dimethyl-4-heptanol 3786.12
    DEF 4255.17
    dimethyl isosorbide 2866.19
    tetrachloroethylene 3871.77
    eugenol 875.6
    triacetin 1835.93
    span 80 1377.72
    1,4-butanediol 146.11
    1,1-dichloroethane 7546.68
    2-methyl-1-pentanol 1822.86
    methyl formate 328.52
    2-methyl-1-butanol 2213.67
    n-decane 1540.02
    butyronitrile 4121.09
    3,7-dimethyl-1-octanol 2450.56
    1-chlorooctane 3306.85
    1-chlorotetradecane 1149.2
    n-nonane 1882.04
    undecane 993.07
    tert-butylcyclohexane 1988.02
    cyclooctane 3960.33
    cyclopentanol 2529.39
    tetrahydropyran 17306.1
    tert-amyl methyl ether 6314.03
    2,5,8-trioxanonane 2570.25
    1-hexene 9561.03
    2-isopropoxyethanol 1283.82
    2,2,2-trifluoroethanol 92.61
    methyl butyrate 5026.69

    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