n-Heptyl isocyanate

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    4747-81-3

    Molecular formula
    C8H15NO

    SMILES
    CCCCCCCN=C=O

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

    Health Hazard
    Health

    Retention indicies (RI)

    • DB5: 1264.0

  • Odor profile

    Green 83.01%
    Fatty 65.43%
    Citrus 56.35%
    Aldehydic 55.92%
    Fresh 47.5%
    Waxy 42.4%
    Sweet 37.58%
    Floral 33.55%
    Vegetable 33.48%
    Orange 33.29%

    Scent© AI

  • Properties

    XLogP3-AA
    3.9

    Molecular weight
    141.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    183°C

    Flash point est.
    71.72 ˚C

  • Synonyms

    • Heptyl isocyanate
    • n-Heptyl isocyanate
    • 4747-81-3
    • 1-isocyanatoheptane
    • N-HEPTYLISOCYANATE
    • 1-heptyl isocyanate
    • DTXSID10197152
    • Heptane, 1-isocyanato-
    • heptylisocyanate
    • 1-Heptylisocyanate
    • MFCD00144892
    • Heptyl isocyanate, 97%
    • Isocyanic Acid Heptyl Ester
    • SCHEMBL67024
    • 1-ISOCYANATOHEPTAN-2-YL
    • DTXCID20119643
    • GEO-01474
    • AKOS009159074
    • I0505
    • NS00096364
    • D91173

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1734.73
    methanol 1807.11
    isopropanol 1267.6
    water 0.03
    ethyl acetate 1382.99
    n-propanol 1261.66
    acetone 3468.63
    n-butanol 1104.05
    acetonitrile 987.02
    DMF 3434.5
    toluene 825.77
    isobutanol 874.94
    1,4-dioxane 1181.16
    methyl acetate 887.25
    THF 3616.59
    2-butanone 2132.11
    n-pentanol 824.85
    sec-butanol 974.34
    n-hexane 367.79
    ethylene glycol 162.88
    NMP 2871.69
    cyclohexane 293.69
    DMSO 6546.17
    n-butyl acetate 1538.14
    n-octanol 315.74
    chloroform 3249.66
    n-propyl acetate 1089.44
    acetic acid 1181.97
    dichloromethane 3903.6
    cyclohexanone 3395.42
    propylene glycol 344.14
    isopropyl acetate 876.68
    DMAc 1404.85
    2-ethoxyethanol 853.38
    isopentanol 992.74
    n-heptane 117.02
    ethyl formate 694.61
    1,2-dichloroethane 3042.15
    n-hexanol 901.5
    2-methoxyethanol 1674.87
    isobutyl acetate 631.76
    tetrachloromethane 458.02
    n-pentyl acetate 774.68
    transcutol 4588.67
    n-heptanol 316.39
    ethylbenzene 425.22
    MIBK 969.66
    2-propoxyethanol 1240.7
    tert-butanol 1335.6
    MTBE 1220.09
    2-butoxyethanol 626.43
    propionic acid 914.17
    o-xylene 455.28
    formic acid 243.55
    diethyl ether 1278.38
    m-xylene 572.2
    p-xylene 531.0
    chlorobenzene 1258.18
    dimethyl carbonate 285.59
    n-octane 41.34
    formamide 507.36
    cyclopentanone 4103.55
    2-pentanone 2052.04
    anisole 692.25
    cyclopentyl methyl ether 2012.51
    gamma-butyrolactone 3325.9
    1-methoxy-2-propanol 1375.66
    pyridine 2285.57
    3-pentanone 1134.64
    furfural 2211.38
    n-dodecane 22.31
    diethylene glycol 655.8
    diisopropyl ether 371.78
    tert-amyl alcohol 1077.57
    acetylacetone 1626.06
    n-hexadecane 27.16
    acetophenone 732.9
    methyl propionate 1078.07
    isopentyl acetate 1218.13
    trichloroethylene 5081.97
    n-nonanol 273.56
    cyclohexanol 1182.84
    benzyl alcohol 588.62
    2-ethylhexanol 585.13
    isooctanol 278.64
    dipropyl ether 742.92
    1,2-dichlorobenzene 1120.16
    ethyl lactate 328.7
    propylene carbonate 1283.14
    n-methylformamide 1447.51
    2-pentanol 801.28
    n-pentane 183.17
    1-propoxy-2-propanol 1133.38
    1-methoxy-2-propyl acetate 1051.35
    2-(2-methoxypropoxy) propanol 587.71
    mesitylene 335.64
    ε-caprolactone 1951.2
    p-cymene 237.62
    epichlorohydrin 3162.67
    1,1,1-trichloroethane 2207.86
    2-aminoethanol 519.54
    morpholine-4-carbaldehyde 1710.57
    sulfolane 4853.91
    2,2,4-trimethylpentane 76.25
    2-methyltetrahydrofuran 2866.1
    n-hexyl acetate 965.89
    isooctane 66.67
    2-(2-butoxyethoxy)ethanol 982.12
    sec-butyl acetate 676.95
    tert-butyl acetate 1018.98
    decalin 143.03
    glycerin 368.81
    diglyme 1651.29
    acrylic acid 739.06
    isopropyl myristate 278.33
    n-butyric acid 1524.1
    acetyl acetate 580.74
    di(2-ethylhexyl) phthalate 254.83
    ethyl propionate 801.9
    nitromethane 1901.91
    1,2-diethoxyethane 1386.89
    benzonitrile 931.39
    trioctyl phosphate 189.27
    1-bromopropane 1849.02
    gamma-valerolactone 3185.35
    n-decanol 188.28
    triethyl phosphate 254.72
    4-methyl-2-pentanol 423.4
    propionitrile 987.0
    vinylene carbonate 1015.3
    1,1,2-trichlorotrifluoroethane 1906.68
    DMS 595.64
    cumene 265.3
    2-octanol 260.57
    2-hexanone 1422.04
    octyl acetate 353.49
    limonene 423.62
    1,2-dimethoxyethane 1517.96
    ethyl orthosilicate 258.6
    tributyl phosphate 285.96
    diacetone alcohol 1190.9
    N,N-dimethylaniline 463.28
    acrylonitrile 1335.15
    aniline 915.12
    1,3-propanediol 749.43
    bromobenzene 1524.66
    dibromomethane 2788.9
    1,1,2,2-tetrachloroethane 3823.11
    2-methyl-cyclohexyl acetate 579.41
    tetrabutyl urea 379.65
    diisobutyl methanol 317.51
    2-phenylethanol 603.03
    styrene 600.02
    dioctyl adipate 423.73
    dimethyl sulfate 659.15
    ethyl butyrate 793.03
    methyl lactate 421.02
    butyl lactate 599.89
    diethyl carbonate 379.23
    propanediol butyl ether 725.15
    triethyl orthoformate 441.32
    p-tert-butyltoluene 232.2
    methyl 4-tert-butylbenzoate 469.47
    morpholine 2198.31
    tert-butylamine 913.84
    n-dodecanol 136.44
    dimethoxymethane 1260.82
    ethylene carbonate 801.53
    cyrene 495.01
    2-ethoxyethyl acetate 934.05
    2-ethylhexyl acetate 924.31
    1,2,4-trichlorobenzene 1234.94
    4-methylpyridine 2222.92
    dibutyl ether 671.33
    2,6-dimethyl-4-heptanol 317.51
    DEF 1844.85
    dimethyl isosorbide 1099.81
    tetrachloroethylene 2223.86
    eugenol 527.0
    triacetin 645.41
    span 80 615.88
    1,4-butanediol 297.99
    1,1-dichloroethane 2721.37
    2-methyl-1-pentanol 722.61
    methyl formate 720.6
    2-methyl-1-butanol 853.87
    n-decane 46.45
    butyronitrile 1274.44
    3,7-dimethyl-1-octanol 400.59
    1-chlorooctane 284.61
    1-chlorotetradecane 86.8
    n-nonane 51.31
    undecane 30.67
    tert-butylcyclohexane 136.78
    cyclooctane 81.62
    cyclopentanol 1361.92
    tetrahydropyran 2439.41
    tert-amyl methyl ether 842.53
    2,5,8-trioxanonane 956.05
    1-hexene 1162.94
    2-isopropoxyethanol 685.05
    2,2,2-trifluoroethanol 247.97
    methyl butyrate 1275.12

    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
Kohlrabi, green (seed) Brassica oleraceae var. gongylodes, fam. Brassicaceae (Cruciferae) 0.05%