Hept-1-yn-1-yl methyl carbonate

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  • Identifiers

    CAS number
    97952-37-9

    Molecular formula
    C9H14O3

    SMILES
    CCCCCC#COC(=O)OC

  • Odor profile

    Fragrance
    Green 87.7%
    Floral 68.26%
    Violet 51.41%
    Leafy 49.98%
    Waxy 47.38%
    Fruity 42.44%
    Fresh 39.22%
    Melon 35.75%
    Vegetable 33.63%
    Sweet 31.14%

     

    Flavor
    Fruity 39.26%
    Bland 23.85%
    Mild 23.69%
    Oily 21.28%
    Odorless 20.35%
    Parsley 19.95%
    Pear skin 19.62%
    Beer 19.53%
    Tropical 19.47%
    Slightly waxy 19.43%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.5

    pKa est.
    6.59 (neutral)

    Molecular weight
    170.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    218°C

    Flash point

    • 87.47 ˚C est.

  • Synonyms

    • Hept-1-yn-1-yl methyl carbonate
    • 97952-37-9
    • Carbonic acid, heptynyl methyl ester
    • 54140-14-6
    • EINECS 308-329-4
    • SCHEMBL873830
    • DTXSID70913532
    • PZHVEPZVKDFQRN-UHFFFAOYSA-N
    • NSC46098
    • NSC-46098
    • NS00065957

  • Applications

    Chemical name: Hept-1-yn-1-yl methyl carbonate; CAS number: 97952-37-9 is a reactive alkynyl-containing alkyl carbonate that serves as an intermediate to introduce alkyne functionality in formulations. It may be used in polymer synthesis as a monomer or chain extender for polyurethane or polyester systems, and as a precursor for surface modification or grafting via click chemistry. In coatings, inks and adhesives, it can act as a reactive diluent or crosslinking component to enable post-polymerization functionalization. It also provides a handle for attachment of functional groups in electronics-ready coatings and films, and may be evaluated as an intermediate in the synthesis of alkyne-containing pharmaceutical or specialty chemicals. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 5525.41
    methanol 6871.3
    isopropanol 2714.74
    water 0.6
    ethyl acetate 5134.32
    n-propanol 3080.95
    acetone 8090.68
    n-butanol 2735.31
    acetonitrile 4626.64
    DMF 18694.09
    toluene 1347.69
    isobutanol 1848.83
    1,4-dioxane 3324.05
    methyl acetate 3852.73
    THF 6251.13
    2-butanone 5114.22
    n-pentanol 1586.33
    sec-butanol 2314.78
    n-hexane 113.36
    ethylene glycol 999.11
    NMP 8888.86
    cyclohexane 145.11
    DMSO 19508.97
    n-butyl acetate 2029.1
    n-octanol 328.1
    chloroform 4730.64
    n-propyl acetate 2085.56
    acetic acid 4819.67
    dichloromethane 7130.16
    cyclohexanone 4854.16
    propylene glycol 1354.61
    isopropyl acetate 2468.71
    DMAc 7437.69
    2-ethoxyethanol 3173.24
    isopentanol 2015.61
    n-heptane 30.8
    ethyl formate 2369.23
    1,2-dichloroethane 6213.91
    n-hexanol 1055.81
    2-methoxyethanol 7311.38
    isobutyl acetate 928.48
    tetrachloromethane 403.15
    n-pentyl acetate 935.09
    transcutol 6972.21
    n-heptanol 326.2
    ethylbenzene 505.65
    MIBK 1987.68
    2-propoxyethanol 2358.29
    tert-butanol 2672.98
    MTBE 2160.8
    2-butoxyethanol 998.09
    propionic acid 2651.39
    o-xylene 633.33
    formic acid 2354.35
    diethyl ether 2680.08
    m-xylene 746.84
    p-xylene 570.23
    chlorobenzene 1831.03
    dimethyl carbonate 1716.92
    n-octane 14.65
    formamide 5669.31
    cyclopentanone 6646.31
    2-pentanone 4570.91
    anisole 1508.09
    cyclopentyl methyl ether 3101.13
    gamma-butyrolactone 6859.9
    1-methoxy-2-propanol 4829.27
    pyridine 4718.52
    3-pentanone 2749.68
    furfural 5282.35
    n-dodecane 13.39
    diethylene glycol 1789.63
    diisopropyl ether 555.08
    tert-amyl alcohol 2368.25
    acetylacetone 5291.17
    n-hexadecane 16.2
    acetophenone 1534.97
    methyl propionate 4314.03
    isopentyl acetate 1602.72
    trichloroethylene 11297.47
    n-nonanol 275.63
    cyclohexanol 1733.57
    benzyl alcohol 1324.66
    2-ethylhexanol 493.71
    isooctanol 256.86
    dipropyl ether 507.79
    1,2-dichlorobenzene 1553.44
    ethyl lactate 800.36
    propylene carbonate 2808.24
    n-methylformamide 8190.56
    2-pentanol 1707.61
    n-pentane 108.33
    1-propoxy-2-propanol 1501.43
    1-methoxy-2-propyl acetate 2021.15
    2-(2-methoxypropoxy) propanol 917.58
    mesitylene 389.33
    ε-caprolactone 3701.34
    p-cymene 193.5
    epichlorohydrin 9006.88
    1,1,1-trichloroethane 2983.27
    2-aminoethanol 2283.97
    morpholine-4-carbaldehyde 5759.64
    sulfolane 8249.7
    2,2,4-trimethylpentane 55.53
    2-methyltetrahydrofuran 4422.46
    n-hexyl acetate 1236.14
    isooctane 47.61
    2-(2-butoxyethoxy)ethanol 1535.97
    sec-butyl acetate 1277.41
    tert-butyl acetate 2611.53
    decalin 84.54
    glycerin 1577.79
    diglyme 3104.08
    acrylic acid 2554.16
    isopropyl myristate 291.79
    n-butyric acid 3751.49
    acetyl acetate 2487.45
    di(2-ethylhexyl) phthalate 333.68
    ethyl propionate 1836.3
    nitromethane 12092.63
    1,2-diethoxyethane 1651.75
    benzonitrile 1709.39
    trioctyl phosphate 227.75
    1-bromopropane 2362.7
    gamma-valerolactone 7609.9
    n-decanol 189.24
    triethyl phosphate 342.86
    4-methyl-2-pentanol 713.98
    propionitrile 2700.18
    vinylene carbonate 2536.8
    1,1,2-trichlorotrifluoroethane 5061.83
    DMS 1298.68
    cumene 270.87
    2-octanol 240.53
    2-hexanone 2087.86
    octyl acetate 415.87
    limonene 333.11
    1,2-dimethoxyethane 3993.42
    ethyl orthosilicate 317.85
    tributyl phosphate 356.84
    diacetone alcohol 3276.41
    N,N-dimethylaniline 865.38
    acrylonitrile 4605.34
    aniline 1984.36
    1,3-propanediol 2923.64
    bromobenzene 1993.41
    dibromomethane 3979.82
    1,1,2,2-tetrachloroethane 7375.12
    2-methyl-cyclohexyl acetate 625.9
    tetrabutyl urea 468.69
    diisobutyl methanol 249.54
    2-phenylethanol 900.84
    styrene 768.79
    dioctyl adipate 525.95
    dimethyl sulfate 2975.48
    ethyl butyrate 1012.35
    methyl lactate 1775.78
    butyl lactate 809.49
    diethyl carbonate 584.32
    propanediol butyl ether 1239.36
    triethyl orthoformate 500.6
    p-tert-butyltoluene 196.52
    methyl 4-tert-butylbenzoate 764.23
    morpholine 5905.85
    tert-butylamine 1291.24
    n-dodecanol 131.98
    dimethoxymethane 5756.04
    ethylene carbonate 1896.25
    cyrene 1004.17
    2-ethoxyethyl acetate 1661.2
    2-ethylhexyl acetate 1061.66
    1,2,4-trichlorobenzene 1829.16
    4-methylpyridine 4997.42
    dibutyl ether 473.23
    2,6-dimethyl-4-heptanol 249.54
    DEF 6517.45
    dimethyl isosorbide 1507.4
    tetrachloroethylene 3857.19
    eugenol 873.0
    triacetin 1037.18
    span 80 837.6
    1,4-butanediol 960.39
    1,1-dichloroethane 4225.82
    2-methyl-1-pentanol 1336.9
    methyl formate 4291.17
    2-methyl-1-butanol 2007.01
    n-decane 22.02
    butyronitrile 2617.26
    3,7-dimethyl-1-octanol 385.79
    1-chlorooctane 194.29
    1-chlorotetradecane 65.33
    n-nonane 21.03
    undecane 16.66
    tert-butylcyclohexane 74.77
    cyclooctane 38.78
    cyclopentanol 2022.16
    tetrahydropyran 3592.03
    tert-amyl methyl ether 1834.54
    2,5,8-trioxanonane 1684.04
    1-hexene 717.22
    2-isopropoxyethanol 1643.42
    2,2,2-trifluoroethanol 1135.81
    methyl butyrate 2660.12

    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