2-Methyl-epsilon-caprolactone

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  • Identifiers

    CAS number
    2549-61-3

    Molecular formula
    C7H12O2

    SMILES
    CC1CCCCOC1=O

    Safety labels

  • Odor profile

    Fragrance
    Coumarinic 55.12%
    Coconut 53.5%
    Sweet 47.42%
    Fruity 47.05%
    Mint 41.57%
    Tobacco 40.38%
    Lactonic 39.04%
    Hay 35.55%
    Caramellic 35.31%
    Creamy 35.13%

     

    Flavor
    Fruity 46.93%
    Sweet 43.79%
    Minty 39.07%
    Caramel 35.8%
    Coumarin 33.96%
    Coconut 32.65%
    Herbal 32.1%
    Tonka 29.17%
    Buttery 26.65%
    Fruit 26.58%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    7.52 (neutral)

    Molecular weight
    128.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    210°C

    Flash point

    • 80.22 ˚C est.

  • Synonyms

    • 2549-61-3
    • RefChem:1063781
    • 2-Methyl-epsilon-caprolactone
    • 3-methyloxepan-2-one
    • 2-methylhexano-6-lactone
    • 1-Oxa-2-oxo-3-methylcycloheptane
    • 1321-18-2
    • 2-Oxepanone, methyl-
    • Methyl-xi-caprolactone
    • NSC 36607
    • 2-methylcaprolactone
    • 3-methyl-oxepan-2-one
    • SCHEMBL50193
    • CHEBI:663
    • SCHEMBL7737903
    • alpha-Methyl-epsilon-caprolacton
    • DTXSID50927536
    • NS00127885
    • Q27105324
    • 1321-18-2

  • Applications

    2-Methyl-epsilon-caprolactone (CAS 2549-61-3) is primarily used as a lactone monomer for ring-opening polymerization to produce poly(2-Methyl-epsilon-caprolactone) and methyl-branched polyesters with tunable properties for biodegradable plastics and packaging; it also serves as an intermediate in the synthesis of specialty polymers and resins for coatings and adhesives; it may be used as a building block in polymers for cosmetics/personal care formulations; and it has potential for electronics applications such as encapsulation or protective coatings, depending on formulation and regulatory considerations.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2110.0
    methanol 3718.93
    isopropanol 1007.98
    water 12.53
    ethyl acetate 1028.06
    n-propanol 1186.78
    acetone 1502.37
    n-butanol 889.48
    acetonitrile 1956.37
    DMF 1425.65
    toluene 461.15
    isobutanol 737.09
    1,4-dioxane 1728.62
    methyl acetate 909.5
    THF 1885.57
    2-butanone 953.62
    n-pentanol 769.35
    sec-butanol 710.64
    n-hexane 77.92
    ethylene glycol 354.84
    NMP 1459.39
    cyclohexane 108.53
    DMSO 2075.09
    n-butyl acetate 767.09
    n-octanol 267.09
    chloroform 4092.9
    n-propyl acetate 645.45
    acetic acid 2888.6
    dichloromethane 3946.1
    cyclohexanone 1312.83
    propylene glycol 283.58
    isopropyl acetate 500.04
    DMAc 766.03
    2-ethoxyethanol 1011.05
    isopentanol 687.09
    n-heptane 42.99
    ethyl formate 926.76
    1,2-dichloroethane 1761.23
    n-hexanol 525.79
    2-methoxyethanol 1393.54
    isobutyl acetate 356.23
    tetrachloromethane 557.8
    n-pentyl acetate 512.03
    transcutol 3066.18
    n-heptanol 244.93
    ethylbenzene 204.4
    MIBK 441.1
    2-propoxyethanol 892.15
    tert-butanol 887.04
    MTBE 631.19
    2-butoxyethanol 525.01
    propionic acid 1251.8
    o-xylene 244.21
    formic acid 1543.46
    diethyl ether 824.75
    m-xylene 251.88
    p-xylene 301.49
    chlorobenzene 981.31
    dimethyl carbonate 248.8
    n-octane 21.7
    formamide 1671.38
    cyclopentanone 1610.88
    2-pentanone 764.62
    anisole 538.37
    cyclopentyl methyl ether 695.6
    gamma-butyrolactone 2154.43
    1-methoxy-2-propanol 708.45
    pyridine 1805.11
    3-pentanone 483.91
    furfural 1992.99
    n-dodecane 19.13
    diethylene glycol 713.0
    diisopropyl ether 195.5
    tert-amyl alcohol 646.7
    acetylacetone 846.76
    n-hexadecane 22.15
    acetophenone 498.87
    methyl propionate 616.25
    isopentyl acetate 564.16
    trichloroethylene 3180.79
    n-nonanol 217.26
    cyclohexanol 594.28
    benzyl alcohol 540.46
    2-ethylhexanol 264.6
    isooctanol 205.82
    dipropyl ether 283.71
    1,2-dichlorobenzene 788.11
    ethyl lactate 220.95
    propylene carbonate 975.85
    n-methylformamide 1453.71
    2-pentanol 454.71
    n-pentane 76.92
    1-propoxy-2-propanol 505.7
    1-methoxy-2-propyl acetate 511.27
    2-(2-methoxypropoxy) propanol 430.46
    mesitylene 161.24
    ε-caprolactone 1255.1
    p-cymene 129.26
    epichlorohydrin 1979.97
    1,1,1-trichloroethane 1387.93
    2-aminoethanol 689.12
    morpholine-4-carbaldehyde 1394.14
    sulfolane 1951.7
    2,2,4-trimethylpentane 43.57
    2-methyltetrahydrofuran 1300.97
    n-hexyl acetate 614.14
    isooctane 36.58
    2-(2-butoxyethoxy)ethanol 692.53
    sec-butyl acetate 364.43
    tert-butyl acetate 491.58
    decalin 54.75
    glycerin 403.05
    diglyme 1251.1
    acrylic acid 1172.64
    isopropyl myristate 182.58
    n-butyric acid 1523.59
    acetyl acetate 671.54
    di(2-ethylhexyl) phthalate 203.5
    ethyl propionate 425.46
    nitromethane 3156.23
    1,2-diethoxyethane 863.07
    benzonitrile 1091.09
    trioctyl phosphate 133.95
    1-bromopropane 868.6
    gamma-valerolactone 1863.26
    n-decanol 150.24
    triethyl phosphate 178.08
    4-methyl-2-pentanol 256.3
    propionitrile 1119.38
    vinylene carbonate 1025.41
    1,1,2-trichlorotrifluoroethane 1171.75
    DMS 444.24
    cumene 146.85
    2-octanol 175.62
    2-hexanone 586.27
    octyl acetate 246.27
    limonene 191.89
    1,2-dimethoxyethane 1240.34
    ethyl orthosilicate 176.43
    tributyl phosphate 191.16
    diacetone alcohol 503.52
    N,N-dimethylaniline 304.24
    acrylonitrile 1533.26
    aniline 696.96
    1,3-propanediol 870.59
    bromobenzene 1031.59
    dibromomethane 2286.69
    1,1,2,2-tetrachloroethane 2076.02
    2-methyl-cyclohexyl acetate 293.98
    tetrabutyl urea 218.3
    diisobutyl methanol 154.97
    2-phenylethanol 439.47
    styrene 343.87
    dioctyl adipate 265.56
    dimethyl sulfate 396.22
    ethyl butyrate 417.86
    methyl lactate 261.25
    butyl lactate 316.41
    diethyl carbonate 279.94
    propanediol butyl ether 485.88
    triethyl orthoformate 264.18
    p-tert-butyltoluene 118.2
    methyl 4-tert-butylbenzoate 349.83
    morpholine 1797.11
    tert-butylamine 530.14
    n-dodecanol 107.91
    dimethoxymethane 724.79
    ethylene carbonate 794.93
    cyrene 387.9
    2-ethoxyethyl acetate 684.53
    2-ethylhexyl acetate 426.05
    1,2,4-trichlorobenzene 840.09
    4-methylpyridine 1488.48
    dibutyl ether 326.91
    2,6-dimethyl-4-heptanol 154.97
    DEF 794.04
    dimethyl isosorbide 693.4
    tetrachloroethylene 1625.74
    eugenol 394.38
    triacetin 471.6
    span 80 390.29
    1,4-butanediol 432.46
    1,1-dichloroethane 1670.13
    2-methyl-1-pentanol 577.47
    methyl formate 958.41
    2-methyl-1-butanol 642.4
    n-decane 32.1
    butyronitrile 1106.58
    3,7-dimethyl-1-octanol 245.23
    1-chlorooctane 161.65
    1-chlorotetradecane 60.81
    n-nonane 31.36
    undecane 23.75
    tert-butylcyclohexane 54.11
    cyclooctane 32.74
    cyclopentanol 762.73
    tetrahydropyran 1312.6
    tert-amyl methyl ether 390.74
    2,5,8-trioxanonane 768.34
    1-hexene 321.31
    2-isopropoxyethanol 603.53
    2,2,2-trifluoroethanol 681.93
    methyl butyrate 652.85

    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