Heptane, 1,1'-thiobis-

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  • Identifiers

    CAS number
    629-65-2

    Molecular formula
    C14H30S

    SMILES
    CCCCCCCSCCCCCCC

    Safety labels

  • Odor profile

    Fragrance
    Sulfurous 79.23%
    Green 65.89%
    Meaty 65.76%
    Vegetable 57.42%
    Alliaceous 54.47%
    Savory 53.19%
    Fatty 51.77%
    Fruity 49.1%
    Onion 47.26%
    Tropical 46.42%

     

    Flavor
    Waxy 30.13%
    Alkane 27.59%
    Sulfurous 24.78%
    Violet-leaf 24.3%
    Skunky 23.91%
    Fatty 23.73%
    Delicate 23.29%
    Slightly waxy 23.12%
    Incense 22.41%
    Citrus peel 22.38%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    6.6

    pKa est.
    7.09 (neutral)

    Molecular weight
    230.46 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    296°C

    Flash point

    • 140.65 ˚C est.

  • Synonyms

    • Diheptyl sulfide
    • Heptane, 1,1'-thiobis-
    • Diheptyl sulphide
    • EINECS 211-101-6
    • AI3-18867
    • DTXSID3060879
    • Heptane, 1,1'thiobis
    • RefChem:783652
    • DTXCID2043581
    • 211-101-6
    • Heptyl sulfide
    • 629-65-2
    • n-Heptyl sulfide
    • 1-heptylsulfanylheptane
    • 1-(Heptylsulfanyl)heptane
    • MFCD00027315
    • heptylthioheptane
    • di-n-Heptyl sulfide
    • HEPTYLSULFIDE
    • diheptylsulfane
    • 1,1'-Thiobis[heptane]
    • G6CCC2QR5A
    • 1-(Heptylsulfanyl)heptane #
    • SCHEMBL460167
    • SCHEMBL7837988
    • SBB060113
    • AKOS015897604
    • AS-87641
    • SY053939
    • DB-054351
    • CS-0368228
    • H0376
    • NS00035233
    • ST50546333
    • D90850
    • 629H652
    • 629-65-2

  • Applications

    Di-n-heptyl disulfide (heptane, 1,1'-thiobis-) is a symmetrical dialkyl disulfide primarily used as an organic synthesis intermediate and as a fragrance-related ingredient. In industry, it is commonly evaluated as a precursor for sulfur-containing derivatives and as a building block for specialty polymers and rubber formulations. In perfumery and cosmetics, it may be used as a fragrance ingredient or odorant and can function as a fixative in some formulations. In coatings, inks and related polymer systems, it can act as a processing aid or a sulfur-containing crosslinking/chain-transfer agent to help control polymer architecture and film properties. It may also serve as a precursor for additional sulfur-containing compounds in chemical manufacturing. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 857.32
    methanol 299.88
    isopropanol 1350.49
    water 0.0
    ethyl acetate 6566.72
    n-propanol 1398.75
    acetone 5946.02
    n-butanol 2069.83
    acetonitrile 1210.03
    DMF 2538.9
    toluene 4555.42
    isobutanol 1494.65
    1,4-dioxane 7827.89
    methyl acetate 3274.0
    THF 17337.34
    2-butanone 5727.51
    n-pentanol 1486.67
    sec-butanol 1901.92
    n-hexane 4337.74
    ethylene glycol 32.53
    NMP 4054.74
    cyclohexane 14304.41
    DMSO 3734.12
    n-butyl acetate 11729.21
    n-octanol 1649.11
    chloroform 9132.71
    n-propyl acetate 5501.74
    acetic acid 722.32
    dichloromethane 8714.94
    cyclohexanone 13832.57
    propylene glycol 124.69
    isopropyl acetate 5583.78
    DMAc 2803.37
    2-ethoxyethanol 1447.47
    isopentanol 2560.81
    n-heptane 8630.84
    ethyl formate 1801.36
    1,2-dichloroethane 7864.68
    n-hexanol 3123.2
    2-methoxyethanol 1590.76
    isobutyl acetate 3815.73
    tetrachloromethane 3082.74
    n-pentyl acetate 5825.05
    transcutol 7633.1
    n-heptanol 1657.5
    ethylbenzene 2183.8
    MIBK 4998.27
    2-propoxyethanol 2953.77
    tert-butanol 3088.64
    MTBE 7517.77
    2-butoxyethanol 2107.55
    propionic acid 975.35
    o-xylene 2632.59
    formic acid 33.78
    diethyl ether 9358.04
    m-xylene 2630.26
    p-xylene 2931.68
    chlorobenzene 4082.52
    dimethyl carbonate 766.22
    n-octane 1937.28
    formamide 99.29
    cyclopentanone 10915.45
    2-pentanone 7503.9
    anisole 2893.06
    cyclopentyl methyl ether 12131.15
    gamma-butyrolactone 6595.57
    1-methoxy-2-propanol 1911.39
    pyridine 6635.86
    3-pentanone 5596.28
    furfural 3568.61
    n-dodecane 636.56
    diethylene glycol 664.61
    diisopropyl ether 5029.35
    tert-amyl alcohol 2943.18
    acetylacetone 5489.04
    n-hexadecane 802.06
    acetophenone 2631.8
    methyl propionate 3290.25
    isopentyl acetate 9001.73
    trichloroethylene 9673.54
    n-nonanol 1678.61
    cyclohexanol 4763.22
    benzyl alcohol 1233.19
    2-ethylhexanol 4074.65
    isooctanol 1800.78
    dipropyl ether 16080.89
    1,2-dichlorobenzene 3542.89
    ethyl lactate 916.81
    propylene carbonate 3741.19
    n-methylformamide 646.44
    2-pentanol 2459.75
    n-pentane 3191.89
    1-propoxy-2-propanol 4476.11
    1-methoxy-2-propyl acetate 5481.06
    2-(2-methoxypropoxy) propanol 1499.79
    mesitylene 2104.38
    ε-caprolactone 8386.52
    p-cymene 2674.33
    epichlorohydrin 7868.6
    1,1,1-trichloroethane 10500.31
    2-aminoethanol 153.43
    morpholine-4-carbaldehyde 3765.91
    sulfolane 7363.93
    2,2,4-trimethylpentane 1213.91
    2-methyltetrahydrofuran 14448.72
    n-hexyl acetate 5242.9
    isooctane 1101.46
    2-(2-butoxyethoxy)ethanol 2384.35
    sec-butyl acetate 4545.61
    tert-butyl acetate 7072.59
    decalin 2667.95
    glycerin 152.76
    diglyme 6199.1
    acrylic acid 482.1
    isopropyl myristate 2450.19
    n-butyric acid 3092.5
    acetyl acetate 3055.21
    di(2-ethylhexyl) phthalate 892.94
    ethyl propionate 4677.65
    nitromethane 1790.16
    1,2-diethoxyethane 10313.35
    benzonitrile 2282.2
    trioctyl phosphate 956.36
    1-bromopropane 8823.22
    gamma-valerolactone 7941.42
    n-decanol 1199.68
    triethyl phosphate 2449.07
    4-methyl-2-pentanol 1719.5
    propionitrile 2094.53
    vinylene carbonate 2280.1
    1,1,2-trichlorotrifluoroethane 3038.12
    DMS 1967.96
    cumene 1501.6
    2-octanol 1524.55
    2-hexanone 5675.51
    octyl acetate 2419.56
    limonene 6331.9
    1,2-dimethoxyethane 5863.9
    ethyl orthosilicate 2784.67
    tributyl phosphate 1377.56
    diacetone alcohol 3694.45
    N,N-dimethylaniline 2045.99
    acrylonitrile 1426.44
    aniline 2354.53
    1,3-propanediol 459.99
    bromobenzene 5592.45
    dibromomethane 7533.34
    1,1,2,2-tetrachloroethane 9783.16
    2-methyl-cyclohexyl acetate 4628.55
    tetrabutyl urea 1970.58
    diisobutyl methanol 3431.2
    2-phenylethanol 1716.09
    styrene 2758.21
    dioctyl adipate 2495.09
    dimethyl sulfate 1244.39
    ethyl butyrate 9307.57
    methyl lactate 613.95
    butyl lactate 2102.47
    diethyl carbonate 4025.81
    propanediol butyl ether 1051.64
    triethyl orthoformate 6435.85
    p-tert-butyltoluene 2700.39
    methyl 4-tert-butylbenzoate 2225.35
    morpholine 8401.77
    tert-butylamine 3142.55
    n-dodecanol 952.53
    dimethoxymethane 3072.62
    ethylene carbonate 2814.55
    cyrene 1165.28
    2-ethoxyethyl acetate 4417.4
    2-ethylhexyl acetate 8407.48
    1,2,4-trichlorobenzene 3619.0
    4-methylpyridine 6034.84
    dibutyl ether 9410.62
    2,6-dimethyl-4-heptanol 3431.2
    DEF 6006.44
    dimethyl isosorbide 3520.48
    tetrachloroethylene 5821.7
    eugenol 1338.57
    triacetin 2972.78
    span 80 1709.8
    1,4-butanediol 179.72
    1,1-dichloroethane 8008.34
    2-methyl-1-pentanol 1771.45
    methyl formate 578.61
    2-methyl-1-butanol 2017.04
    n-decane 1577.48
    butyronitrile 3647.59
    3,7-dimethyl-1-octanol 2466.98
    1-chlorooctane 3472.45
    1-chlorotetradecane 1171.75
    n-nonane 1894.16
    undecane 932.15
    tert-butylcyclohexane 2021.0
    cyclooctane 4436.92
    cyclopentanol 3484.18
    tetrahydropyran 17976.76
    tert-amyl methyl ether 5574.54
    2,5,8-trioxanonane 3106.49
    1-hexene 6025.86
    2-isopropoxyethanol 1587.05
    2,2,2-trifluoroethanol 214.56
    methyl butyrate 6094.73

    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