Octanoyl chloride

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  • Identifiers

    CAS number
    111-64-8

    Molecular formula
    C8H15ClO

    SMILES
    CCCCCCCC(=O)Cl

    Safety labels

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fatty 71.28%
    Waxy 55.35%
    Cheesy 53.53%
    Dairy 47.41%
    Oily 42.17%
    Green 39.56%
    Citrus 39.13%
    Creamy 38.27%
    Fruity 37.63%
    Milky 35.65%

     

    Flavor
    Fatty 38.66%
    Herbal 33.27%
    Green 28.39%
    Oily 26.67%
    Waxy 26.55%
    Fat 26.28%
    Fruity 24.67%
    Cheese 24.12%
    Cultured dairy 22.3%
    Mushroom 22.23%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    4.0

    pKa est.
    7.51 (neutral)

    Molecular weight
    162.66 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Melting point expt.

    • -30.1 °F (NTP, 1992)

    Boiling point

    • 385 °F at 760 mmHg (NTP, 1992)

    Flash point

    • 78.04 ˚C est.
    • 177 °F (NTP, 1992)
    • 177 °F

    Solubility expt.

    • less than 1 mg/mL at 70 °F (NTP, 1992)

  • Synonyms

    • Octanoyl chloride
    • 111-64-8
    • Capryloyl chloride
    • n-Octanoyl chloride
    • CAPRYLYL CHLORIDE
    • Caprylic acid chloride
    • Octanoic acid chloride
    • Octanoic chloride
    • CCRIS 5990
    • BK8FUS6OVT
    • EINECS 203-891-6
    • BRN 0635917
    • DTXSID9024724
    • UNII-BK8FUS6OVT
    • DTXCID004724
    • EC 203-891-6
    • 4-02-00-00992 (Beilstein Handbook Reference)
    • octanoylchloride
    • MFCD00000766
    • caprylic chloride
    • octanoyl- chloride
    • C7H15COCl
    • Octanoyl chloride, 99%
    • SCHEMBL69357
    • heptylcarboxylic acid chloride
    • OCTANOIC ACID, CHLORIDE
    • 1-OCTANOIC ACID CHLORIDE
    • CHEMBL1504663
    • Tox21_202251
    • BBL011405
    • STL146509
    • AKOS005721174
    • HY-W539855
    • NCGC00091751-01
    • NCGC00091751-02
    • NCGC00259800-01
    • BP-31005
    • CAS-111-64-8
    • VS-02940
    • NS00003442
    • O0039
    • Octanoyl chloride, purum, >=99.0% (GC)
    • EN300-19488
    • A802390
    • 203-891-6

  • Applications

    Octanoyl chloride (CAS 111-64-8) is a reactive acyl chloride used as an acylating reagent and synthetic intermediate in organic chemistry; it is commonly employed to introduce the octanoyl group into alcohols or amines to form esters and amides, enabling routes for active pharmaceutical ingredients, agrochemicals, and other lipophilic octanoyl derivatives; in fragrance and cosmetic chemistry, it serves as a fatty-acyl donor to prepare octanoyl esters and related octanoyl-modified compounds used in perfumery and personal care formulations; in polymer and materials processing, it can be used to synthesize octanoyl-functional monomers or surface modifiers to tailor lipophilic properties of coatings and plastics; depending on the formulation, it may be used as an intermediate for additional octanoyl derivatives in other industrial chemicals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2992.66
    methanol 2437.77
    isopropanol 2668.88
    water 0.13
    ethyl acetate 3559.9
    n-propanol 2254.0
    acetone 10415.86
    n-butanol 2054.44
    acetonitrile 2614.0
    DMF 8059.27
    toluene 1945.75
    isobutanol 1898.63
    1,4-dioxane 3644.59
    methyl acetate 2537.34
    THF 7404.7
    2-butanone 5671.56
    n-pentanol 1597.56
    sec-butanol 2193.32
    n-hexane 946.39
    ethylene glycol 297.78
    NMP 5718.87
    cyclohexane 832.41
    DMSO 8760.62
    n-butyl acetate 3337.77
    n-octanol 826.81
    chloroform 5262.25
    n-propyl acetate 2661.94
    acetic acid 2247.77
    dichloromethane 5036.92
    cyclohexanone 7664.45
    propylene glycol 602.78
    isopropyl acetate 2231.8
    DMAc 3871.91
    2-ethoxyethanol 1753.72
    isopentanol 1981.68
    n-heptane 335.87
    ethyl formate 1501.09
    1,2-dichloroethane 4398.8
    n-hexanol 1830.54
    2-methoxyethanol 2638.24
    isobutyl acetate 1544.7
    tetrachloromethane 1122.14
    n-pentyl acetate 1825.06
    transcutol 8668.42
    n-heptanol 706.54
    ethylbenzene 1018.21
    MIBK 2334.31
    2-propoxyethanol 2396.49
    tert-butanol 3165.61
    MTBE 3583.9
    2-butoxyethanol 1241.26
    propionic acid 1787.26
    o-xylene 1077.25
    formic acid 417.16
    diethyl ether 3494.37
    m-xylene 1339.44
    p-xylene 1329.86
    chlorobenzene 2193.75
    dimethyl carbonate 718.86
    n-octane 126.99
    formamide 904.12
    cyclopentanone 8006.11
    2-pentanone 4944.53
    anisole 1656.17
    cyclopentyl methyl ether 4296.9
    gamma-butyrolactone 5949.8
    1-methoxy-2-propanol 2449.35
    pyridine 4192.2
    3-pentanone 2988.54
    furfural 3780.02
    n-dodecane 69.56
    diethylene glycol 1278.69
    diisopropyl ether 1075.69
    tert-amyl alcohol 2558.43
    acetylacetone 4370.02
    n-hexadecane 86.53
    acetophenone 1679.24
    methyl propionate 2396.38
    isopentyl acetate 2608.65
    trichloroethylene 7599.72
    n-nonanol 673.06
    cyclohexanol 2625.57
    benzyl alcohol 1191.56
    2-ethylhexanol 1167.65
    isooctanol 629.03
    dipropyl ether 1768.45
    1,2-dichlorobenzene 1963.6
    ethyl lactate 666.09
    propylene carbonate 2576.68
    n-methylformamide 2564.19
    2-pentanol 1766.42
    n-pentane 447.12
    1-propoxy-2-propanol 2106.6
    1-methoxy-2-propyl acetate 2331.37
    2-(2-methoxypropoxy) propanol 1350.41
    mesitylene 844.15
    ε-caprolactone 4252.13
    p-cymene 541.94
    epichlorohydrin 5485.69
    1,1,1-trichloroethane 4681.01
    2-aminoethanol 833.45
    morpholine-4-carbaldehyde 3685.27
    sulfolane 7740.18
    2,2,4-trimethylpentane 204.94
    2-methyltetrahydrofuran 5839.73
    n-hexyl acetate 2320.87
    isooctane 179.33
    2-(2-butoxyethoxy)ethanol 1985.02
    sec-butyl acetate 1702.5
    tert-butyl acetate 2739.69
    decalin 365.01
    glycerin 682.26
    diglyme 3772.86
    acrylic acid 1307.94
    isopropyl myristate 725.03
    n-butyric acid 2931.29
    acetyl acetate 1675.71
    di(2-ethylhexyl) phthalate 576.04
    ethyl propionate 1831.86
    nitromethane 4478.7
    1,2-diethoxyethane 3106.78
    benzonitrile 2023.39
    trioctyl phosphate 446.01
    1-bromopropane 2710.73
    gamma-valerolactone 6758.3
    n-decanol 468.2
    triethyl phosphate 610.17
    4-methyl-2-pentanol 926.16
    propionitrile 2057.44
    vinylene carbonate 2003.29
    1,1,2-trichlorotrifluoroethane 3174.21
    DMS 1415.16
    cumene 602.47
    2-octanol 652.93
    2-hexanone 3529.83
    octyl acetate 897.08
    limonene 981.19
    1,2-dimethoxyethane 3629.11
    ethyl orthosilicate 635.73
    tributyl phosphate 653.16
    diacetone alcohol 2651.89
    N,N-dimethylaniline 1069.02
    acrylonitrile 2406.01
    aniline 1833.33
    1,3-propanediol 1283.35
    bromobenzene 2628.85
    dibromomethane 3752.6
    1,1,2,2-tetrachloroethane 6003.01
    2-methyl-cyclohexyl acetate 1284.32
    tetrabutyl urea 918.59
    diisobutyl methanol 715.35
    2-phenylethanol 1248.05
    styrene 1328.5
    dioctyl adipate 1076.63
    dimethyl sulfate 1452.57
    ethyl butyrate 1737.02
    methyl lactate 860.78
    butyl lactate 1232.93
    diethyl carbonate 865.31
    propanediol butyl ether 1486.36
    triethyl orthoformate 1084.83
    p-tert-butyltoluene 551.61
    methyl 4-tert-butylbenzoate 1185.0
    morpholine 5182.55
    tert-butylamine 2106.01
    n-dodecanol 346.32
    dimethoxymethane 2711.36
    ethylene carbonate 1729.36
    cyrene 1073.49
    2-ethoxyethyl acetate 2133.39
    2-ethylhexyl acetate 2073.48
    1,2,4-trichlorobenzene 2212.67
    4-methylpyridine 4523.44
    dibutyl ether 1818.33
    2,6-dimethyl-4-heptanol 715.35
    DEF 4157.4
    dimethyl isosorbide 2323.4
    tetrachloroethylene 3844.69
    eugenol 1147.31
    triacetin 1707.96
    span 80 1317.83
    1,4-butanediol 551.25
    1,1-dichloroethane 4913.68
    2-methyl-1-pentanol 1429.79
    methyl formate 1588.82
    2-methyl-1-butanol 1803.65
    n-decane 146.23
    butyronitrile 2632.86
    3,7-dimethyl-1-octanol 903.31
    1-chlorooctane 761.06
    1-chlorotetradecane 244.8
    n-nonane 167.33
    undecane 94.03
    tert-butylcyclohexane 355.51
    cyclooctane 249.04
    cyclopentanol 2776.26
    tetrahydropyran 6028.32
    tert-amyl methyl ether 2263.69
    2,5,8-trioxanonane 2156.23
    1-hexene 2419.07
    2-isopropoxyethanol 1408.18
    2,2,2-trifluoroethanol 601.09
    methyl butyrate 2801.49

    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