Methyl heptine carbonate

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  • Identifiers

    CAS number
    111-12-6

    Molecular formula
    C9H14O2

    SMILES
    CCCCCC#CC(=O)OC

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Green 92.34%
    Floral 71.36%
    Waxy 65.91%
    Violet 64.98%
    Fruity 60.42%
    Leafy 57.17%
    Fatty 53.62%
    Melon 53.19%
    Cucumber 48.88%
    Vegetable 42.58%

     

    Flavor
    Fruity 30.32%
    Bland 23.44%
    Bitter 21.34%
    Herbal 21.14%
    Odorless 21.04%
    Mild 20.53%
    Parsley 19.66%
    Cedarleaf 19.05%
    Carrot 18.96%
    Genet 18.9%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    6.76 (neutral)

    Molecular weight
    154.21 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point

    • 217.00 to 220.00 °C. @ 760.00 mm Hg

    Flash point

    • 79.85 ˚C est.

    Solubility expt.

    • Soluble in most fixed oils; Slightly soluble in propylene glycol; Insoluble in water, glycerin
    • Soluble (in ethanol)

  • Synonyms

    • Methyl 2-octynoate
    • Methyl oct-2-ynoate
    • 111-12-6
    • Methyl heptine carbonate
    • Folione
    • Methyl 2-octynate
    • 2-OCTYNOIC ACID, METHYL ESTER
    • Methyl 2-octinate
    • Vert de violette, artificial
    • Methyl hept-1-yne-1-carboxylate
    • Methyl pentylacetylenecarboxylate
    • FEMA No. 2729
    • NSC 72098
    • Methyl heptyne carbonate
    • EINECS 203-836-6
    • 0TTP6YT2T3
    • 2-Octynoic Acid Methyl Ester
    • BRN 1756887
    • DTXSID9047093
    • AI3-03938
    • MFCD00009530
    • NSC-72098
    • METHYLHEPTINE CARBONATE
    • DTXCID7027093
    • METHYL 2-OCTYNOATE [FCC]
    • METHYL 2-OCTYNOATE [FHFI]
    • 4-02-00-01715 (Beilstein Handbook Reference)
    • Octynoic acid, methyl ester
    • 2-Octynoic acid-methyl ester 1000 microg/mL in Acetonitrile
    • UNII-0TTP6YT2T3
    • Methyloct-2-ynoate
    • Methyl 2-octynoate, 99%
    • 2-Octynoic acid-methyl ester
    • SCHEMBL158657
    • Methyl 1-Heptyne-1-carboxylate
    • CHEMBL3185035
    • FEMA 2729
    • FRLZQXRXIKQFNS-UHFFFAOYSA-
    • CHEBI:168485
    • METHYL 2-OCTYNOATE [INCI]
    • AAA11112
    • Methyl-n-hept-1-yne-1-carboxylate
    • NSC72098
    • Tox21_300979
    • LMFA07010945
    • AKOS009156975
    • CS-W014292
    • HY-W013576
    • Methyl 2-octynoate, analytical standard
    • NCGC00248241-01
    • NCGC00254881-01
    • 1-Heptyne-1-carboxylic Acid Methyl Ester
    • AS-56964
    • CAS-111-12-6
    • SY049053
    • DB-040953
    • NS00003610
    • O0239
    • D70492
    • EN300-787196
    • Methyl 2-octynoate, >=99%, stabilized, FCC, FG
    • Q27237243
    • InChI=1/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3
    • 203-836-6

  • Applications

    Methyl 2-octynoate (CAS 111-12-6) is a high-value fragrance ester widely employed by perfumers and flavorists to deliver crisp green-apple, pineapple and tropical fruit facets in fine fragrances, soaps, shampoos, deodorants and reed diffusers; in the food industry it acts as a trace flavor additive for hard candy, beverages, chewing gum and baked goods, requiring only 1–10 ppm to boost “fresh” and “crunchy” perception; the compound is stable at neutral pH, blends well with acetate esters, lactones and long-chain alcohols, and complies with IFRA/EU guidelines, though skin-irritation labeling is advised above 0.1 %, and it should be stored in tightly sealed containers away from light and heat to preserve purity and olfactory performance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 9926.48
    methanol 11925.68
    isopropanol 5665.42
    water 0.69
    ethyl acetate 9522.57
    n-propanol 6281.51
    acetone 15299.4
    n-butanol 5070.16
    acetonitrile 8690.72
    DMF 17658.13
    toluene 1554.12
    isobutanol 3791.04
    1,4-dioxane 6288.75
    methyl acetate 6533.3
    THF 8479.39
    2-butanone 8100.56
    n-pentanol 2693.6
    sec-butanol 4148.41
    n-hexane 310.09
    ethylene glycol 1762.22
    NMP 8447.64
    cyclohexane 433.03
    DMSO 19910.23
    n-butyl acetate 3575.91
    n-octanol 629.95
    chloroform 7851.4
    n-propyl acetate 3416.59
    acetic acid 7778.87
    dichloromethane 10213.01
    cyclohexanone 8596.65
    propylene glycol 2350.79
    isopropyl acetate 3700.14
    DMAc 5635.67
    2-ethoxyethanol 4146.55
    isopentanol 3272.11
    n-heptane 93.46
    ethyl formate 4286.91
    1,2-dichloroethane 9441.04
    n-hexanol 2257.45
    2-methoxyethanol 10243.44
    isobutyl acetate 1391.08
    tetrachloromethane 926.21
    n-pentyl acetate 1531.77
    transcutol 10591.35
    n-heptanol 617.87
    ethylbenzene 631.44
    MIBK 2641.18
    2-propoxyethanol 3586.75
    tert-butanol 5155.81
    MTBE 3686.9
    2-butoxyethanol 1530.07
    propionic acid 5198.33
    o-xylene 717.17
    formic acid 3066.09
    diethyl ether 5145.43
    m-xylene 982.95
    p-xylene 746.91
    chlorobenzene 2487.66
    dimethyl carbonate 1865.27
    n-octane 40.85
    formamide 6972.49
    cyclopentanone 10119.09
    2-pentanone 7369.73
    anisole 1774.43
    cyclopentyl methyl ether 4606.86
    gamma-butyrolactone 10319.32
    1-methoxy-2-propanol 6268.47
    pyridine 6066.75
    3-pentanone 4197.36
    furfural 6244.81
    n-dodecane 31.36
    diethylene glycol 2902.12
    diisopropyl ether 961.62
    tert-amyl alcohol 3745.82
    acetylacetone 6792.39
    n-hexadecane 37.78
    acetophenone 1645.83
    methyl propionate 6552.46
    isopentyl acetate 2428.41
    trichloroethylene 14968.42
    n-nonanol 504.49
    cyclohexanol 3464.54
    benzyl alcohol 1549.83
    2-ethylhexanol 914.33
    isooctanol 472.93
    dipropyl ether 1146.43
    1,2-dichlorobenzene 2093.39
    ethyl lactate 1028.62
    propylene carbonate 3917.42
    n-methylformamide 10602.67
    2-pentanol 2985.75
    n-pentane 270.48
    1-propoxy-2-propanol 2447.44
    1-methoxy-2-propyl acetate 2892.29
    2-(2-methoxypropoxy) propanol 1205.6
    mesitylene 534.88
    ε-caprolactone 5601.41
    p-cymene 293.03
    epichlorohydrin 10708.87
    1,1,1-trichloroethane 5431.39
    2-aminoethanol 3681.21
    morpholine-4-carbaldehyde 6411.96
    sulfolane 10196.12
    2,2,4-trimethylpentane 102.45
    2-methyltetrahydrofuran 6812.58
    n-hexyl acetate 1906.29
    isooctane 99.41
    2-(2-butoxyethoxy)ethanol 2213.29
    sec-butyl acetate 1745.78
    tert-butyl acetate 3447.77
    decalin 160.8
    glycerin 2550.74
    diglyme 4239.27
    acrylic acid 4220.69
    isopropyl myristate 480.84
    n-butyric acid 7367.46
    acetyl acetate 3473.07
    di(2-ethylhexyl) phthalate 427.4
    ethyl propionate 2657.42
    nitromethane 17112.97
    1,2-diethoxyethane 2795.73
    benzonitrile 2226.18
    trioctyl phosphate 335.86
    1-bromopropane 3921.65
    gamma-valerolactone 10190.68
    n-decanol 351.15
    triethyl phosphate 466.41
    4-methyl-2-pentanol 1122.94
    propionitrile 5047.64
    vinylene carbonate 3573.6
    1,1,2-trichlorotrifluoroethane 6780.13
    DMS 1759.09
    cumene 364.98
    2-octanol 460.55
    2-hexanone 3053.21
    octyl acetate 655.64
    limonene 546.39
    1,2-dimethoxyethane 5701.01
    ethyl orthosilicate 464.21
    tributyl phosphate 518.89
    diacetone alcohol 3968.8
    N,N-dimethylaniline 891.62
    acrylonitrile 7260.48
    aniline 2543.95
    1,3-propanediol 5113.99
    bromobenzene 2591.16
    dibromomethane 6155.36
    1,1,2,2-tetrachloroethane 10257.15
    2-methyl-cyclohexyl acetate 895.03
    tetrabutyl urea 665.3
    diisobutyl methanol 485.61
    2-phenylethanol 1255.54
    styrene 984.04
    dioctyl adipate 755.97
    dimethyl sulfate 3031.55
    ethyl butyrate 1689.73
    methyl lactate 2186.54
    butyl lactate 1221.12
    diethyl carbonate 911.28
    propanediol butyl ether 1877.35
    triethyl orthoformate 856.43
    p-tert-butyltoluene 294.51
    methyl 4-tert-butylbenzoate 941.45
    morpholine 9916.98
    tert-butylamine 2767.29
    n-dodecanol 250.13
    dimethoxymethane 6130.08
    ethylene carbonate 3034.95
    cyrene 1092.1
    2-ethoxyethyl acetate 2417.71
    2-ethylhexyl acetate 1622.99
    1,2,4-trichlorobenzene 2334.7
    4-methylpyridine 5810.34
    dibutyl ether 974.15
    2,6-dimethyl-4-heptanol 485.61
    DEF 8021.62
    dimethyl isosorbide 1973.38
    tetrachloroethylene 5987.27
    eugenol 1110.18
    triacetin 1540.63
    span 80 1201.91
    1,4-butanediol 1482.27
    1,1-dichloroethane 7452.56
    2-methyl-1-pentanol 1901.83
    methyl formate 5853.12
    2-methyl-1-butanol 3224.13
    n-decane 56.59
    butyronitrile 4998.88
    3,7-dimethyl-1-octanol 649.15
    1-chlorooctane 400.51
    1-chlorotetradecane 132.38
    n-nonane 58.18
    undecane 40.64
    tert-butylcyclohexane 146.19
    cyclooctane 102.75
    cyclopentanol 3730.11
    tetrahydropyran 7235.89
    tert-amyl methyl ether 2256.97
    2,5,8-trioxanonane 2225.14
    1-hexene 1433.76
    2-isopropoxyethanol 2166.24
    2,2,2-trifluoroethanol 1803.72
    methyl butyrate 3866.15

    Scent© AI

1 4

IFRA standard 51

Recommendation
Restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0.0085 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0.096 %
Category 2
Products applied to the axillae
 0.0025 % Category 7B
Leave-on products applied to the hair with some hand contact
 0.096 %
Category 3
Products applied to the face/body using fingertips
 0.051 % Category 8
Products with significant anogenital exposure
 0.005 %
Category 4
Products related to fine fragrance
 0.047 % Category 9
Products with body and hand exposure, primarily rinse off
 0.092 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0.012 % Category 10A
Household care products with mostly hand contact
 0.33 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0.012 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 0.33 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0.012 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0.18 %
Category 5D
Baby Creams, baby Oils and baby talc
 0.012 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0.18 %
Category 6
Products with oral and lip exposure
 0.028 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction