Propyl isocyanate

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  • Identifiers

    CAS number
    110-78-1

    Molecular formula
    C4H7NO

    SMILES
    CCCN=C=O

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Green 76.16%
    Pungent 70.67%
    Radish 48.68%
    Fruity 43.58%
    Vegetable 37.65%
    Sharp 35.38%
    Ethereal 30.54%
    Fatty 29.8%
    Cheesy 28.73%
    Aldehydic 26.69%

    Scent© AI

  • Properties

    XLogP3-AA
    1.9

    pKa est.
    7.46 (neutral)

    Molecular weight
    85.1 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    93°C

    Flash point est.
    4.13 ˚C

  • Synonyms

    • Propyl isocyanate
    • 1-Isocyanatopropane
    • 110-78-1
    • n-Propyl isocyanate
    • PROPANE, 1-ISOCYANATO-
    • 1-Propyl isocyanate
    • Isocyanic acid, propyl ester
    • m-Propyl isocyanate
    • Propylisocyanate
    • EINECS 203-803-6
    • EW62LG5TQ7
    • NSC 89688
    • UN2482
    • 1-Isocyanato-propane
    • AI3-28281
    • NSC-89688
    • Isocyanic acid n-propyl ester
    • DTXSID5051571
    • OQURWGJAWSLGQG-UHFFFAOYSA-
    • UN 2482
    • Isocyanic Acid Propyl Ester
    • 1-Propylisocyanate
    • isocyanatopropane
    • n-propylisocyanate
    • 1Isocyanatopropane
    • mPropyl isocyanate
    • 1Propyl isocyanate
    • 3-isocyanatopropane
    • n-propyl-isocyanate
    • n-Propyl isocyananate
    • Propane, 1isocyanato
    • normal propyl isocyanate
    • Propyl isocyanate, 99%
    • UNII-EW62LG5TQ7
    • WLN: OCN3
    • CHEMBL441027
    • DTXCID9030123
    • ALBB-007538
    • NSC89688
    • STK504607
    • AKOS000202529
    • FP05472
    • BP-12903
    • DB-040942
    • n-Propyl isocyanate [UN2482] [Poison]
    • I0139
    • NS00023549
    • EN300-20891
    • H24634
    • A802246
    • Q26840812
    • F2163-0008
    • 203-803-6

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 190.47
    methanol 290.03
    isopropanol 132.61
    water 2.12
    ethyl acetate 74.39
    n-propanol 136.95
    acetone 151.67
    n-butanol 126.83
    acetonitrile 82.9
    DMF 582.13
    toluene 45.8
    isobutanol 106.31
    1,4-dioxane 119.72
    methyl acetate 89.66
    THF 191.83
    2-butanone 100.46
    n-pentanol 96.36
    sec-butanol 114.58
    n-hexane 18.44
    ethylene glycol 116.8
    NMP 432.56
    cyclohexane 21.15
    DMSO 430.08
    n-butyl acetate 114.09
    n-octanol 90.02
    chloroform 285.08
    n-propyl acetate 56.67
    acetic acid 302.29
    dichloromethane 255.47
    cyclohexanone 180.27
    propylene glycol 123.5
    isopropyl acetate 53.5
    DMAc 300.48
    2-ethoxyethanol 119.57
    isopentanol 108.27
    n-heptane 14.54
    ethyl formate 94.51
    1,2-dichloroethane 176.07
    n-hexanol 121.17
    2-methoxyethanol 252.65
    isobutyl acetate 40.9
    tetrachloromethane 39.21
    n-pentyl acetate 76.93
    transcutol 486.42
    n-heptanol 69.65
    ethylbenzene 38.22
    MIBK 59.81
    2-propoxyethanol 182.82
    tert-butanol 137.77
    MTBE 77.21
    2-butoxyethanol 130.45
    propionic acid 158.05
    o-xylene 47.14
    formic acid 143.0
    diethyl ether 55.2
    m-xylene 42.14
    p-xylene 50.56
    chlorobenzene 117.49
    dimethyl carbonate 56.94
    n-octane 8.8
    formamide 138.78
    cyclopentanone 211.84
    2-pentanone 85.7
    anisole 71.72
    cyclopentyl methyl ether 84.55
    gamma-butyrolactone 233.17
    1-methoxy-2-propanol 194.32
    pyridine 169.17
    3-pentanone 60.3
    furfural 331.89
    n-dodecane 9.55
    diethylene glycol 178.56
    diisopropyl ether 21.77
    tert-amyl alcohol 127.06
    acetylacetone 109.67
    n-hexadecane 10.37
    acetophenone 89.34
    methyl propionate 85.53
    isopentyl acetate 103.93
    trichloroethylene 369.45
    n-nonanol 76.15
    cyclohexanol 112.49
    benzyl alcohol 90.42
    2-ethylhexanol 81.27
    isooctanol 55.2
    dipropyl ether 49.79
    1,2-dichlorobenzene 130.1
    ethyl lactate 66.48
    propylene carbonate 159.87
    n-methylformamide 226.88
    2-pentanol 83.29
    n-pentane 16.31
    1-propoxy-2-propanol 151.29
    1-methoxy-2-propyl acetate 105.27
    2-(2-methoxypropoxy) propanol 157.01
    mesitylene 32.15
    ε-caprolactone 168.96
    p-cymene 38.49
    epichlorohydrin 222.51
    1,1,1-trichloroethane 127.25
    2-aminoethanol 146.12
    morpholine-4-carbaldehyde 305.9
    sulfolane 383.52
    2,2,4-trimethylpentane 12.17
    2-methyltetrahydrofuran 121.36
    n-hexyl acetate 124.68
    isooctane 9.37
    2-(2-butoxyethoxy)ethanol 201.54
    sec-butyl acetate 39.5
    tert-butyl acetate 67.5
    decalin 16.47
    glycerin 163.13
    diglyme 281.31
    acrylic acid 201.06
    isopropyl myristate 49.21
    n-butyric acid 173.64
    acetyl acetate 59.94
    di(2-ethylhexyl) phthalate 72.35
    ethyl propionate 54.02
    nitromethane 276.47
    1,2-diethoxyethane 106.85
    benzonitrile 133.87
    trioctyl phosphate 53.17
    1-bromopropane 93.9
    gamma-valerolactone 285.89
    n-decanol 58.77
    triethyl phosphate 47.48
    4-methyl-2-pentanol 56.29
    propionitrile 87.2
    vinylene carbonate 184.43
    1,1,2-trichlorotrifluoroethane 269.99
    DMS 100.2
    cumene 32.63
    2-octanol 55.67
    2-hexanone 67.01
    octyl acetate 69.11
    limonene 55.99
    1,2-dimethoxyethane 167.9
    ethyl orthosilicate 44.52
    tributyl phosphate 64.56
    diacetone alcohol 114.97
    N,N-dimethylaniline 72.08
    acrylonitrile 148.52
    aniline 90.7
    1,3-propanediol 162.21
    bromobenzene 114.6
    dibromomethane 169.74
    1,1,2,2-tetrachloroethane 325.02
    2-methyl-cyclohexyl acetate 67.8
    tetrabutyl urea 98.98
    diisobutyl methanol 50.84
    2-phenylethanol 103.82
    styrene 49.66
    dioctyl adipate 79.12
    dimethyl sulfate 111.41
    ethyl butyrate 64.3
    methyl lactate 104.12
    butyl lactate 110.5
    diethyl carbonate 51.73
    propanediol butyl ether 196.67
    triethyl orthoformate 56.18
    p-tert-butyltoluene 38.92
    methyl 4-tert-butylbenzoate 111.12
    morpholine 176.32
    tert-butylamine 94.18
    n-dodecanol 46.75
    dimethoxymethane 150.44
    ethylene carbonate 116.63
    cyrene 110.6
    2-ethoxyethyl acetate 99.61
    2-ethylhexyl acetate 75.37
    1,2,4-trichlorobenzene 151.11
    4-methylpyridine 170.56
    dibutyl ether 66.02
    2,6-dimethyl-4-heptanol 50.84
    DEF 156.59
    dimethyl isosorbide 182.61
    tetrachloroethylene 213.37
    eugenol 152.79
    triacetin 111.5
    span 80 159.12
    1,4-butanediol 86.84
    1,1-dichloroethane 141.12
    2-methyl-1-pentanol 87.37
    methyl formate 153.78
    2-methyl-1-butanol 102.49
    n-decane 12.97
    butyronitrile 99.12
    3,7-dimethyl-1-octanol 83.55
    1-chlorooctane 48.54
    1-chlorotetradecane 23.49
    n-nonane 12.6
    undecane 10.81
    tert-butylcyclohexane 16.89
    cyclooctane 8.49
    cyclopentanol 143.11
    tetrahydropyran 113.35
    tert-amyl methyl ether 68.62
    2,5,8-trioxanonane 217.45
    1-hexene 51.41
    2-isopropoxyethanol 78.14
    2,2,2-trifluoroethanol 88.88
    methyl butyrate 85.6

    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