Methyl 6-heptenoate

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  • Identifiers

    CAS number
    1745-17-1

    Molecular formula
    C8H14O2

    SMILES
    COC(=O)CCCCC=C

    Safety labels

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Fragrance
    Fruity 88.33%
    Green 71.88%
    Pineapple 55.06%
    Sweet 52.37%
    Fatty 48.38%
    Waxy 47.43%
    Tropical 40.46%
    Pear 37.25%
    Winey 37.15%
    Melon 36.8%

     

    Flavor
    Fruity 73.42%
    Floral 38.46%
    Waxy 38.08%
    Tropical 33.9%
    Green 31.44%
    Pineapple 31.21%
    Fresh 30.9%
    Pear 28.03%
    Apple 26.62%
    Oily 25.27%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.5

    pKa est.
    7.88 (neutral)

    Molecular weight
    142.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    172°C

    Flash point

    • 60.23 ˚C est.

  • Synonyms

    • Methyl 6-heptenoate
    • 1745-17-1
    • 6-Heptenoic acid, methyl ester
    • DTXSID50339135
    • RefChem:356320
    • DTXCID50290217
    • RCMPWMPPJYBDKR-UHFFFAOYSA-N
    • methyl hept-6-enoate
    • 6-Heptenoic acid methyl ester
    • methyl-6-heptenoate
    • SCHEMBL515390
    • SCHEMBL6168659
    • SCHEMBL10596392
    • SCHEMBL13123540
    • AKOS025294726
    • Methyl 6-heptenoate, >=95% (GC)
    • DB-064960
    • G78952
    • 1745-17-1

  • Applications

    Methyl 6-heptenoate (CAS 1745-17-1) is primarily used as an intermediate in the fragrance and cosmetics industries, serving as an odorant precursor and a component of fragrance formulations; it also serves as a precursor in the synthesis of other esters and specialty fragrance compounds in industrial manufacturing; it acts as a building block for polymerizable esters and related monomers used in coatings and inks; and it may be employed as a fragrance component in household cleaning products.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1091.77
    methanol 1431.42
    isopropanol 824.93
    water 0.74
    ethyl acetate 701.74
    n-propanol 780.56
    acetone 1381.37
    n-butanol 717.23
    acetonitrile 788.73
    DMF 1537.6
    toluene 309.45
    isobutanol 571.35
    1,4-dioxane 1021.72
    methyl acetate 636.5
    THF 1356.4
    2-butanone 970.8
    n-pentanol 540.02
    sec-butanol 704.29
    n-hexane 126.5
    ethylene glycol 190.7
    NMP 1275.6
    cyclohexane 125.5
    DMSO 2138.29
    n-butyl acetate 555.67
    n-octanol 200.48
    chloroform 1526.49
    n-propyl acetate 494.48
    acetic acid 1113.64
    dichloromethane 1395.25
    cyclohexanone 1205.72
    propylene glycol 287.32
    isopropyl acetate 380.17
    DMAc 949.75
    2-ethoxyethanol 660.82
    isopentanol 616.94
    n-heptane 39.59
    ethyl formate 434.62
    1,2-dichloroethane 988.28
    n-hexanol 465.12
    2-methoxyethanol 1022.28
    isobutyl acetate 273.47
    tetrachloromethane 244.57
    n-pentyl acetate 297.75
    transcutol 2432.74
    n-heptanol 162.43
    ethylbenzene 193.09
    MIBK 374.58
    2-propoxyethanol 650.45
    tert-butanol 995.75
    MTBE 700.43
    2-butoxyethanol 321.37
    propionic acid 727.91
    o-xylene 218.64
    formic acid 351.19
    diethyl ether 670.9
    m-xylene 226.59
    p-xylene 243.89
    chlorobenzene 488.29
    dimethyl carbonate 173.55
    n-octane 15.9
    formamide 446.93
    cyclopentanone 1343.97
    2-pentanone 705.99
    anisole 401.91
    cyclopentyl methyl ether 684.97
    gamma-butyrolactone 1397.87
    1-methoxy-2-propanol 731.1
    pyridine 930.67
    3-pentanone 489.99
    furfural 1050.8
    n-dodecane 12.51
    diethylene glycol 463.32
    diisopropyl ether 167.39
    tert-amyl alcohol 867.91
    acetylacetone 645.27
    n-hexadecane 14.82
    acetophenone 385.43
    methyl propionate 496.65
    isopentyl acetate 458.15
    trichloroethylene 1800.19
    n-nonanol 162.52
    cyclohexanol 653.49
    benzyl alcohol 356.59
    2-ethylhexanol 277.0
    isooctanol 142.23
    dipropyl ether 268.54
    1,2-dichlorobenzene 449.21
    ethyl lactate 196.66
    propylene carbonate 623.7
    n-methylformamide 709.02
    2-pentanol 482.47
    n-pentane 80.51
    1-propoxy-2-propanol 470.52
    1-methoxy-2-propyl acetate 423.78
    2-(2-methoxypropoxy) propanol 402.78
    mesitylene 141.42
    ε-caprolactone 877.35
    p-cymene 108.91
    epichlorohydrin 1268.92
    1,1,1-trichloroethane 889.07
    2-aminoethanol 430.97
    morpholine-4-carbaldehyde 935.21
    sulfolane 1627.28
    2,2,4-trimethylpentane 49.27
    2-methyltetrahydrofuran 1207.36
    n-hexyl acetate 439.49
    isooctane 34.28
    2-(2-butoxyethoxy)ethanol 566.09
    sec-butyl acetate 305.15
    tert-butyl acetate 453.78
    decalin 66.33
    glycerin 360.33
    diglyme 926.58
    acrylic acid 608.1
    isopropyl myristate 138.0
    n-butyric acid 893.79
    acetyl acetate 369.18
    di(2-ethylhexyl) phthalate 154.42
    ethyl propionate 376.82
    nitromethane 1441.38
    1,2-diethoxyethane 602.26
    benzonitrile 482.55
    trioctyl phosphate 105.68
    1-bromopropane 605.84
    gamma-valerolactone 1218.44
    n-decanol 115.45
    triethyl phosphate 148.42
    4-methyl-2-pentanol 238.49
    propionitrile 604.82
    vinylene carbonate 544.76
    1,1,2-trichlorotrifluoroethane 907.76
    DMS 317.63
    cumene 131.37
    2-octanol 129.82
    2-hexanone 559.89
    octyl acetate 181.1
    limonene 180.84
    1,2-dimethoxyethane 921.61
    ethyl orthosilicate 147.32
    tributyl phosphate 154.9
    diacetone alcohol 532.82
    N,N-dimethylaniline 270.21
    acrylonitrile 759.71
    aniline 461.21
    1,3-propanediol 562.64
    bromobenzene 508.2
    dibromomethane 1009.43
    1,1,2,2-tetrachloroethane 1500.51
    2-methyl-cyclohexyl acetate 275.79
    tetrabutyl urea 197.0
    diisobutyl methanol 150.94
    2-phenylethanol 310.11
    styrene 266.74
    dioctyl adipate 236.17
    dimethyl sulfate 343.62
    ethyl butyrate 330.63
    methyl lactate 259.59
    butyl lactate 275.52
    diethyl carbonate 216.04
    propanediol butyl ether 422.86
    triethyl orthoformate 213.41
    p-tert-butyltoluene 107.07
    methyl 4-tert-butylbenzoate 289.1
    morpholine 1334.93
    tert-butylamine 629.73
    n-dodecanol 84.85
    dimethoxymethane 546.72
    ethylene carbonate 430.03
    cyrene 356.27
    2-ethoxyethyl acetate 409.4
    2-ethylhexyl acetate 347.28
    1,2,4-trichlorobenzene 528.02
    4-methylpyridine 880.48
    dibutyl ether 278.39
    2,6-dimethyl-4-heptanol 150.94
    DEF 766.76
    dimethyl isosorbide 565.32
    tetrachloroethylene 964.47
    eugenol 308.71
    triacetin 386.42
    span 80 360.63
    1,4-butanediol 239.9
    1,1-dichloroethane 1011.74
    2-methyl-1-pentanol 497.81
    methyl formate 469.61
    2-methyl-1-butanol 599.17
    n-decane 23.41
    butyronitrile 659.88
    3,7-dimethyl-1-octanol 221.31
    1-chlorooctane 131.36
    1-chlorotetradecane 45.45
    n-nonane 23.72
    undecane 16.43
    tert-butylcyclohexane 62.55
    cyclooctane 34.98
    cyclopentanol 709.67
    tetrahydropyran 1199.99
    tert-amyl methyl ether 497.5
    2,5,8-trioxanonane 623.63
    1-hexene 423.08
    2-isopropoxyethanol 460.92
    2,2,2-trifluoroethanol 267.25
    methyl butyrate 569.03

    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