1,3-Cycloheptadiene

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  • Identifiers

    CAS number
    4054-38-0

    Molecular formula
    C7H10

    SMILES
    C1CC=CC=CC1

    Safety labels

    Flammable
    Flammable

    Health Hazard
    Health

  • Odor profile

    Citrus 46.96%
    Gassy 34.94%
    Sweet 33.39%
    Musk 27.19%
    Dry 25.99%
    Lemon 24.38%
    Warm 20.75%
    Animal 17.81%
    Powdery 17.28%
    Earthy 16.35%

    Scent© AI

  • Properties

    XLogP3-AA
    2.7

    pKa est.
    8.5 (weak base)

    Molecular weight
    94.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    112°C

    Flash point est.
    18.58 ˚C

  • Synonyms

    • 1,3-Cycloheptadiene
    • Cyclohepta-1,3-diene
    • 4054-38-0
    • cycloheptadiene
    • EINECS 223-762-8
    • J778DM7DZN
    • DTXSID40193566
    • 1,3-cyclo-heptadiene
    • UNII-J778DM7DZN
    • 1,3-Cycloheptadiene, 95%
    • DTXCID80116057
    • (1Z,3Z)-Cyclohepta-1,3-diene
    • AKOS015916025
    • DB-049608
    • NS00083573
    • EN300-91574
    • F77355
    • Q15634177
    • 223-762-8

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 120.12
    methanol 99.55
    isopropanol 80.36
    water 0.06
    ethyl acetate 447.18
    n-propanol 120.7
    acetone 144.13
    n-butanol 131.86
    acetonitrile 217.88
    DMF 171.19
    toluene 367.93
    isobutanol 74.14
    1,4-dioxane 471.87
    methyl acetate 249.46
    THF 483.22
    2-butanone 227.77
    n-pentanol 100.99
    sec-butanol 115.4
    n-hexane 123.58
    ethylene glycol 20.24
    NMP 209.44
    cyclohexane 150.84
    DMSO 243.8
    n-butyl acetate 422.19
    n-octanol 73.75
    chloroform 1091.74
    n-propyl acetate 222.04
    acetic acid 106.24
    dichloromethane 946.52
    cyclohexanone 263.93
    propylene glycol 34.53
    isopropyl acetate 232.79
    DMAc 194.9
    2-ethoxyethanol 132.2
    isopentanol 110.96
    n-heptane 160.44
    ethyl formate 120.92
    1,2-dichloroethane 553.11
    n-hexanol 176.12
    2-methoxyethanol 168.26
    isobutyl acetate 135.32
    tetrachloromethane 210.21
    n-pentyl acetate 169.73
    transcutol 794.43
    n-heptanol 72.95
    ethylbenzene 171.1
    MIBK 162.13
    2-propoxyethanol 222.86
    tert-butanol 111.25
    MTBE 226.74
    2-butoxyethanol 114.56
    propionic acid 118.66
    o-xylene 179.78
    formic acid 21.04
    diethyl ether 448.72
    m-xylene 200.06
    p-xylene 171.77
    chlorobenzene 352.9
    dimethyl carbonate 81.12
    n-octane 47.29
    formamide 37.15
    cyclopentanone 282.73
    2-pentanone 240.58
    anisole 273.73
    cyclopentyl methyl ether 309.5
    gamma-butyrolactone 297.32
    1-methoxy-2-propanol 154.4
    pyridine 673.96
    3-pentanone 234.76
    furfural 329.75
    n-dodecane 26.45
    diethylene glycol 110.72
    diisopropyl ether 146.71
    tert-amyl alcohol 133.94
    acetylacetone 258.89
    n-hexadecane 30.17
    acetophenone 200.45
    methyl propionate 215.1
    isopentyl acetate 281.12
    trichloroethylene 929.22
    n-nonanol 73.83
    cyclohexanol 118.34
    benzyl alcohol 120.97
    2-ethylhexanol 157.85
    isooctanol 64.53
    dipropyl ether 429.26
    1,2-dichlorobenzene 310.96
    ethyl lactate 71.14
    propylene carbonate 213.36
    n-methylformamide 80.02
    2-pentanol 107.58
    n-pentane 96.15
    1-propoxy-2-propanol 213.32
    1-methoxy-2-propyl acetate 294.22
    2-(2-methoxypropoxy) propanol 162.5
    mesitylene 125.37
    ε-caprolactone 289.73
    p-cymene 128.7
    epichlorohydrin 431.32
    1,1,1-trichloroethane 557.61
    2-aminoethanol 48.65
    morpholine-4-carbaldehyde 273.02
    sulfolane 305.56
    2,2,4-trimethylpentane 39.29
    2-methyltetrahydrofuran 387.05
    n-hexyl acetate 183.34
    isooctane 37.81
    2-(2-butoxyethoxy)ethanol 216.53
    sec-butyl acetate 171.68
    tert-butyl acetate 220.97
    decalin 78.27
    glycerin 46.55
    diglyme 450.51
    acrylic acid 101.12
    isopropyl myristate 99.29
    n-butyric acid 216.5
    acetyl acetate 271.9
    di(2-ethylhexyl) phthalate 77.81
    ethyl propionate 227.72
    nitromethane 188.28
    1,2-diethoxyethane 559.94
    benzonitrile 252.64
    trioctyl phosphate 48.56
    1-bromopropane 489.65
    gamma-valerolactone 302.19
    n-decanol 57.45
    triethyl phosphate 124.47
    4-methyl-2-pentanol 73.12
    propionitrile 254.61
    vinylene carbonate 206.53
    1,1,2-trichlorotrifluoroethane 272.91
    DMS 170.22
    cumene 102.12
    2-octanol 53.25
    2-hexanone 196.96
    octyl acetate 107.56
    limonene 182.18
    1,2-dimethoxyethane 314.39
    ethyl orthosilicate 131.62
    tributyl phosphate 75.48
    diacetone alcohol 152.41
    N,N-dimethylaniline 166.1
    acrylonitrile 253.02
    aniline 220.62
    1,3-propanediol 70.49
    bromobenzene 477.8
    dibromomethane 713.12
    1,1,2,2-tetrachloroethane 723.25
    2-methyl-cyclohexyl acetate 183.16
    tetrabutyl urea 96.61
    diisobutyl methanol 108.45
    2-phenylethanol 166.1
    styrene 256.72
    dioctyl adipate 144.0
    dimethyl sulfate 121.43
    ethyl butyrate 379.47
    methyl lactate 74.0
    butyl lactate 91.16
    diethyl carbonate 233.42
    propanediol butyl ether 80.43
    triethyl orthoformate 240.88
    p-tert-butyltoluene 116.01
    methyl 4-tert-butylbenzoate 146.46
    morpholine 447.26
    tert-butylamine 100.21
    n-dodecanol 49.69
    dimethoxymethane 180.05
    ethylene carbonate 167.97
    cyrene 106.32
    2-ethoxyethyl acetate 239.48
    2-ethylhexyl acetate 261.34
    1,2,4-trichlorobenzene 334.59
    4-methylpyridine 469.48
    dibutyl ether 253.35
    2,6-dimethyl-4-heptanol 108.45
    DEF 278.44
    dimethyl isosorbide 278.95
    tetrachloroethylene 468.67
    eugenol 123.73
    triacetin 193.95
    span 80 151.01
    1,4-butanediol 26.54
    1,1-dichloroethane 456.13
    2-methyl-1-pentanol 109.52
    methyl formate 50.84
    2-methyl-1-butanol 113.64
    n-decane 45.47
    butyronitrile 263.99
    3,7-dimethyl-1-octanol 98.49
    1-chlorooctane 108.91
    1-chlorotetradecane 50.24
    n-nonane 49.65
    undecane 32.36
    tert-butylcyclohexane 60.26
    cyclooctane 85.97
    cyclopentanol 90.28
    tetrahydropyran 455.64
    tert-amyl methyl ether 204.82
    2,5,8-trioxanonane 332.07
    1-hexene 263.23
    2-isopropoxyethanol 107.83
    2,2,2-trifluoroethanol 33.17
    methyl butyrate 236.23

    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
Litsea pungens (China) Litsea pungens Hemsl., fam. Lauraceae 0.1%