Propyl chloroformate

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  • Identifiers

    CAS number
    109-61-5

    Molecular formula
    C4H7ClO2

    SMILES
    CCCOC(=O)Cl

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Fruity 72.44%
    Ethereal 49.81%
    Winey 45.65%
    Apple 39.25%
    Sour 36.93%
    Sharp 32.95%
    Fermented 29.76%
    Pungent 29.68%
    Sweet 28.19%
    Odorless 28.0%

     

    Flavor
    Fruity 52.98%
    Sweet 39.63%
    Cheese 38.73%
    Pungent 31.26%
    Sharp 30.04%
    Sour 30.04%
    Rancid 29.93%
    Pineapple 29.35%
    Acidic 26.87%
    Fruit 26.35%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    6.87 (neutral)

    Molecular weight
    122.55 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point

    • 237 to 241 °F at 760 mmHg (EPA, 1998)
    • 112.4 °C
    • 115 °C

    Flash point

    • 18.54 ˚C est.
    • -58 °F (EPA, 1998)
    • -50 °C (-58 °F)
    • 26 °C c.c.

    Solubility expt.

    • MISCIBLE WITH BENZENE, CHLOROFORM, ETHER
    • Insoluble in water
    • Solubility in water: reaction

  • Synonyms

    • Propyl chloroformate
    • 109-61-5
    • Propyl chlorocarbonate
    • propyl carbonochloridate
    • N-PROPYL CHLOROFORMATE
    • Carbonochloridic acid, propyl ester
    • Chloroformic Acid Propyl Ester
    • HSDB 5392
    • carbonochloridic acid propyl ester
    • Formic acid, chloro-, propyl ester
    • EINECS 203-687-7
    • UNII-A5Y2T003JU
    • UN2740
    • BRN 0906817
    • chloroformic acid propylester
    • A5Y2T003JU
    • chloroformic acid n-propyl ester
    • DTXSID3042342
    • QQKDTTWZXHEGAQ-UHFFFAOYSA-
    • PROPYL CHLOROFORMATE [MI]
    • EC 203-687-7
    • UN 2740
    • UN-2740
    • propylchloroformate
    • Carbonochloridic acid, propylester
    • Chloroformic Acid Propyl Ester; Propyl Carbonochloridate; Propyl Chlorocarbonate; n-Propyl Chloroformate
    • n-PrOCOCl
    • 1-propyl chloroformate
    • Propyl chloridocarbonate #
    • Propyl chloroformate, 98%
    • SCHEMBL2733
    • DTXCID1022342
    • Formic acid, chloro, propyl ester
    • MFCD00000649
    • AKOS015907785
    • LS-12990
    • DB-040876
    • NS00007435
    • n-Propyl chloroformate [UN2740] [Poison]
    • EN300-207537
    • A802063
    • Q27273666

  • Applications

    Propyl chloroformate (CAS 109-61-5) is a reactive acylating reagent used to form carbamate (urethane) and carbonate functionalities in organic synthesis. It is commonly employed to protect amines as carbamates in pharmaceutical and agrochemical syntheses, and to introduce urethane linkages in polyurethane coatings and adhesives as well as in related polymers. It also serves as a reactive intermediate for preparing carbonate esters by reaction with alcohols, supporting polymer and coating manufacturing and other specialty chemistries. Typical application areas include pharmaceuticals, agrochemicals, polymers/plastics, coatings and adhesives, and general industrial manufacturing, with handling governed by safety and regulations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 387.94
    methanol 456.83
    isopropanol 354.34
    water 1.33
    ethyl acetate 494.0
    n-propanol 290.84
    acetone 1022.09
    n-butanol 304.42
    acetonitrile 572.23
    DMF 2820.06
    toluene 306.89
    isobutanol 250.38
    1,4-dioxane 621.17
    methyl acetate 591.73
    THF 1045.02
    2-butanone 691.61
    n-pentanol 264.44
    sec-butanol 342.06
    n-hexane 63.34
    ethylene glycol 151.55
    NMP 1727.1
    cyclohexane 81.55
    DMSO 1957.7
    n-butyl acetate 418.53
    n-octanol 227.07
    chloroform 801.86
    n-propyl acetate 340.15
    acetic acid 806.06
    dichloromethane 873.59
    cyclohexanone 829.51
    propylene glycol 185.44
    isopropyl acetate 310.68
    DMAc 1687.53
    2-ethoxyethanol 410.3
    isopentanol 297.68
    n-heptane 46.93
    ethyl formate 412.39
    1,2-dichloroethane 728.53
    n-hexanol 279.97
    2-methoxyethanol 691.93
    isobutyl acetate 202.41
    tetrachloromethane 116.47
    n-pentyl acetate 305.84
    transcutol 1203.99
    n-heptanol 163.44
    ethylbenzene 212.48
    MIBK 319.54
    2-propoxyethanol 462.24
    tert-butanol 469.7
    MTBE 460.57
    2-butoxyethanol 329.03
    propionic acid 385.32
    o-xylene 260.44
    formic acid 264.08
    diethyl ether 339.95
    m-xylene 247.33
    p-xylene 283.8
    chlorobenzene 429.91
    dimethyl carbonate 261.53
    n-octane 29.97
    formamide 373.64
    cyclopentanone 1039.13
    2-pentanone 541.19
    anisole 424.13
    cyclopentyl methyl ether 486.19
    gamma-butyrolactone 1028.74
    1-methoxy-2-propanol 596.98
    pyridine 819.21
    3-pentanone 397.87
    furfural 1250.67
    n-dodecane 29.97
    diethylene glycol 388.31
    diisopropyl ether 129.45
    tert-amyl alcohol 454.3
    acetylacetone 716.91
    n-hexadecane 33.85
    acetophenone 489.89
    methyl propionate 454.62
    isopentyl acetate 361.94
    trichloroethylene 1462.1
    n-nonanol 190.93
    cyclohexanol 342.73
    benzyl alcohol 335.79
    2-ethylhexanol 202.95
    isooctanol 140.55
    dipropyl ether 198.11
    1,2-dichlorobenzene 470.25
    ethyl lactate 197.85
    propylene carbonate 599.7
    n-methylformamide 768.87
    2-pentanol 274.56
    n-pentane 59.47
    1-propoxy-2-propanol 372.95
    1-methoxy-2-propyl acetate 364.5
    2-(2-methoxypropoxy) propanol 383.97
    mesitylene 170.02
    ε-caprolactone 670.52
    p-cymene 136.42
    epichlorohydrin 1052.45
    1,1,1-trichloroethane 636.06
    2-aminoethanol 224.97
    morpholine-4-carbaldehyde 1200.43
    sulfolane 1477.98
    2,2,4-trimethylpentane 45.9
    2-methyltetrahydrofuran 741.39
    n-hexyl acetate 452.87
    isooctane 33.13
    2-(2-butoxyethoxy)ethanol 508.89
    sec-butyl acetate 229.86
    tert-butyl acetate 373.77
    decalin 60.97
    glycerin 261.74
    diglyme 911.35
    acrylic acid 469.27
    isopropyl myristate 165.72
    n-butyric acid 481.24
    acetyl acetate 364.9
    di(2-ethylhexyl) phthalate 185.47
    ethyl propionate 308.78
    nitromethane 1391.37
    1,2-diethoxyethane 416.74
    benzonitrile 517.7
    trioctyl phosphate 131.66
    1-bromopropane 397.21
    gamma-valerolactone 1149.01
    n-decanol 144.14
    triethyl phosphate 149.81
    4-methyl-2-pentanol 164.74
    propionitrile 360.19
    vinylene carbonate 626.35
    1,1,2-trichlorotrifluoroethane 793.6
    DMS 369.59
    cumene 147.51
    2-octanol 156.56
    2-hexanone 416.38
    octyl acetate 223.55
    limonene 202.4
    1,2-dimethoxyethane 833.3
    ethyl orthosilicate 139.16
    tributyl phosphate 164.35
    diacetone alcohol 472.11
    N,N-dimethylaniline 363.5
    acrylonitrile 600.82
    aniline 332.95
    1,3-propanediol 300.97
    bromobenzene 490.42
    dibromomethane 596.71
    1,1,2,2-tetrachloroethane 1095.23
    2-methyl-cyclohexyl acetate 240.75
    tetrabutyl urea 271.66
    diisobutyl methanol 136.25
    2-phenylethanol 301.81
    styrene 289.04
    dioctyl adipate 248.25
    dimethyl sulfate 568.66
    ethyl butyrate 279.47
    methyl lactate 299.86
    butyl lactate 261.74
    diethyl carbonate 199.71
    propanediol butyl ether 435.94
    triethyl orthoformate 190.02
    p-tert-butyltoluene 137.95
    methyl 4-tert-butylbenzoate 372.74
    morpholine 740.54
    tert-butylamine 301.88
    n-dodecanol 114.77
    dimethoxymethane 704.64
    ethylene carbonate 423.87
    cyrene 359.16
    2-ethoxyethyl acetate 396.27
    2-ethylhexyl acetate 283.42
    1,2,4-trichlorobenzene 549.75
    4-methylpyridine 891.02
    dibutyl ether 255.58
    2,6-dimethyl-4-heptanol 136.25
    DEF 854.52
    dimethyl isosorbide 541.87
    tetrachloroethylene 629.5
    eugenol 425.13
    triacetin 396.71
    span 80 354.49
    1,4-butanediol 169.93
    1,1-dichloroethane 636.96
    2-methyl-1-pentanol 269.24
    methyl formate 632.0
    2-methyl-1-butanol 287.69
    n-decane 45.31
    butyronitrile 411.59
    3,7-dimethyl-1-octanol 211.8
    1-chlorooctane 167.24
    1-chlorotetradecane 76.07
    n-nonane 44.87
    undecane 35.73
    tert-butylcyclohexane 55.87
    cyclooctane 35.99
    cyclopentanol 384.74
    tetrahydropyran 582.44
    tert-amyl methyl ether 393.49
    2,5,8-trioxanonane 647.59
    1-hexene 207.39
    2-isopropoxyethanol 297.3
    2,2,2-trifluoroethanol 241.8
    methyl butyrate 456.56

    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