Iso-caprolactone

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  • Identifiers

    CAS number
    3123-97-5

    Molecular formula
    C6H10O2

    SMILES
    CC1(CCC(=O)O1)C

    Safety labels

    Corrosive
    Corrosive

  • Odor profile

    Fragrance
    Herbal 60.79%
    Mint 53.31%
    Tobacco 52.13%
    Sweet 46.89%
    Coumarinic 42.4%
    Fruity 40.58%
    Coconut 39.28%
    Woody 37.67%
    Nutty 36.17%
    Hay 35.63%

     

    Flavor
    Sweet 65.54%
    Fruity 64.53%
    Herbal 57.51%
    Tobacco 48.87%
    Woody 37.86%
    Minty 34.67%
    Camphor 32.08%
    Coumarin 27.88%
    Fruit 25.84%
    Musty 22.73%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    8.3 (weak base)

    Molecular weight
    114.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    210°C

    Flash point

    • 52.86 ˚C est.

  • Synonyms

    • 3123-97-5
    • 5,5-dimethyloxolan-2-one
    • Iso-caprolactone
    • 2(3H)-Furanone, dihydro-5,5-dimethyl-
    • MN93807ZPO
    • NSC-128078
    • NSC-221122
    • DTXSID10185150
    • NSC 128078
    • NSC 221122
    • RefChem:791517
    • DTXCID20107641
    • 676-345-1
    • InChI=1/C6H10O2/c1-6(2)4-3-5(7)8-6/h3-4H2,1-2H
    • 5,5-dimethyldihydrofuran-2(3h)-one
    • 5,5-Dimethyl-dihydro-furan-2-one
    • 5,5-dimethyldihydrofuran-2-one
    • Isocaprolactone
    • MFCD08061147
    • 4-Methylpentan-4-olide
    • .gamma.-Isocaprolactone
    • 4-Methyl-4-pentanolide
    • 4,4-dimethylbutan-4-olide
    • Dimethylbutyrolactone
    • Tetrahydro-5,5-dimethyl-2-furanone
    • .gamma.-Methyl-.gamma.-valerolactone
    • .gamma.,.gamma.-Dimethylbutyrolactone
    • 5,5-Dimethyldihydro-2(3H)-furanone
    • 4-Methyl-4-hydroxypentanoic acid lactone
    • DIHYDRO-5,5-DIMETHYL-2(3H)-FURANONE
    • .gamma.,.gamma.-Dimethyl-.gamma.-butyrolactone
    • 5,5-dimethyltetrahydrofuran-2-one
    • UNII-MN93807ZPO
    • NSC128078
    • SCHEMBL92282
    • SCHEMBL893848
    • SCHEMBL894148
    • orb3023373
    • 4,4-dimethyl-gamma-butyro lactone
    • 5,5-Dimethyldihydro-2-3H-furanone
    • NSC221122
    • AKOS004120865
    • 5,5-Dimethyldihydro-2(3H)-furanone #
    • DS-13384
    • SY006169
    • DB-014394
    • CS-0061120
    • EN300-56400
    • 5,5-dimethyl-dihydro-furan-2-one, AldrichCPR
    • F040023
    • Pentanoic acid 4-hydroxy 4-methyl-.gamma.-lactone
    • Q27284122
    • Z854234982
    • 3123-97-5

  • Applications

    Iso-caprolactone is primarily used as a monomer or building block for poly(caprolactone)-based biodegradable polymers (PCL), which find applications in biodegradable packaging and medical devices and drug-delivery systems. It also serves as a precursor for polyols used to make polyurethane and related coatings, adhesives, and sealants in industrial formulations. In addition, ester derivatives and plasticizers derived from iso-caprolactone are used in cosmetic and personal-care formulations, and the material is being explored for polymer systems used in coatings, inks, and electronics.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 858.41
    methanol 1284.63
    isopropanol 773.08
    water 170.9
    ethyl acetate 450.96
    n-propanol 551.15
    acetone 810.24
    n-butanol 430.61
    acetonitrile 711.36
    DMF 1006.83
    toluene 137.77
    isobutanol 389.51
    1,4-dioxane 768.47
    methyl acetate 553.34
    THF 730.24
    2-butanone 471.43
    n-pentanol 253.06
    sec-butanol 547.36
    n-hexane 39.32
    ethylene glycol 477.92
    NMP 772.7
    cyclohexane 41.93
    DMSO 571.21
    n-butyl acetate 150.25
    n-octanol 208.18
    chloroform 1461.07
    n-propyl acetate 177.5
    acetic acid 1305.1
    dichloromethane 907.49
    cyclohexanone 402.61
    propylene glycol 733.68
    isopropyl acetate 262.16
    DMAc 912.46
    2-ethoxyethanol 420.21
    isopentanol 310.85
    n-heptane 22.22
    ethyl formate 299.78
    1,2-dichloroethane 361.19
    n-hexanol 276.97
    2-methoxyethanol 886.05
    isobutyl acetate 116.77
    tetrachloromethane 171.99
    n-pentyl acetate 133.47
    transcutol 955.5
    n-heptanol 146.79
    ethylbenzene 90.32
    MIBK 202.08
    2-propoxyethanol 516.78
    tert-butanol 734.3
    MTBE 360.15
    2-butoxyethanol 272.33
    propionic acid 727.56
    o-xylene 115.99
    formic acid 809.52
    diethyl ether 329.77
    m-xylene 125.86
    p-xylene 142.95
    chlorobenzene 237.97
    dimethyl carbonate 252.87
    n-octane 13.56
    formamide 785.75
    cyclopentanone 504.8
    2-pentanone 315.55
    anisole 251.38
    cyclopentyl methyl ether 305.88
    gamma-butyrolactone 697.58
    1-methoxy-2-propanol 747.5
    pyridine 422.13
    3-pentanone 262.95
    furfural 644.02
    n-dodecane 16.53
    diethylene glycol 502.4
    diisopropyl ether 106.28
    tert-amyl alcohol 529.35
    acetylacetone 435.61
    n-hexadecane 17.79
    acetophenone 231.32
    methyl propionate 402.28
    isopentyl acetate 144.52
    trichloroethylene 845.82
    n-nonanol 171.5
    cyclohexanol 326.77
    benzyl alcohol 224.53
    2-ethylhexanol 124.44
    isooctanol 109.75
    dipropyl ether 107.34
    1,2-dichlorobenzene 217.77
    ethyl lactate 169.96
    propylene carbonate 431.72
    n-methylformamide 659.82
    2-pentanol 315.15
    n-pentane 42.41
    1-propoxy-2-propanol 308.6
    1-methoxy-2-propyl acetate 238.17
    2-(2-methoxypropoxy) propanol 281.53
    mesitylene 81.19
    ε-caprolactone 412.63
    p-cymene 55.16
    epichlorohydrin 605.0
    1,1,1-trichloroethane 510.15
    2-aminoethanol 681.1
    morpholine-4-carbaldehyde 766.79
    sulfolane 594.89
    2,2,4-trimethylpentane 29.6
    2-methyltetrahydrofuran 519.39
    n-hexyl acetate 267.65
    isooctane 19.97
    2-(2-butoxyethoxy)ethanol 381.22
    sec-butyl acetate 140.14
    tert-butyl acetate 253.01
    decalin 29.33
    glycerin 720.75
    diglyme 541.03
    acrylic acid 711.03
    isopropyl myristate 102.24
    n-butyric acid 562.23
    acetyl acetate 341.35
    di(2-ethylhexyl) phthalate 105.67
    ethyl propionate 204.66
    nitromethane 1338.47
    1,2-diethoxyethane 214.38
    benzonitrile 240.12
    trioctyl phosphate 75.43
    1-bromopropane 236.25
    gamma-valerolactone 738.11
    n-decanol 125.49
    triethyl phosphate 79.37
    4-methyl-2-pentanol 179.79
    propionitrile 376.14
    vinylene carbonate 400.31
    1,1,2-trichlorotrifluoroethane 662.96
    DMS 243.46
    cumene 72.59
    2-octanol 117.09
    2-hexanone 183.9
    octyl acetate 139.57
    limonene 75.32
    1,2-dimethoxyethane 511.8
    ethyl orthosilicate 74.57
    tributyl phosphate 93.01
    diacetone alcohol 373.07
    N,N-dimethylaniline 166.39
    acrylonitrile 478.73
    aniline 280.27
    1,3-propanediol 604.04
    bromobenzene 205.01
    dibromomethane 543.82
    1,1,2,2-tetrachloroethane 721.16
    2-methyl-cyclohexyl acetate 118.59
    tetrabutyl urea 113.65
    diisobutyl methanol 73.54
    2-phenylethanol 212.54
    styrene 113.64
    dioctyl adipate 140.92
    dimethyl sulfate 333.61
    ethyl butyrate 122.84
    methyl lactate 332.23
    butyl lactate 144.37
    diethyl carbonate 102.13
    propanediol butyl ether 352.58
    triethyl orthoformate 96.64
    p-tert-butyltoluene 58.1
    methyl 4-tert-butylbenzoate 217.55
    morpholine 780.24
    tert-butylamine 399.72
    n-dodecanol 92.6
    dimethoxymethane 509.63
    ethylene carbonate 317.19
    cyrene 253.0
    2-ethoxyethyl acetate 204.9
    2-ethylhexyl acetate 108.14
    1,2,4-trichlorobenzene 285.71
    4-methylpyridine 422.29
    dibutyl ether 123.9
    2,6-dimethyl-4-heptanol 73.54
    DEF 370.04
    dimethyl isosorbide 345.85
    tetrachloroethylene 421.06
    eugenol 221.97
    triacetin 279.4
    span 80 276.69
    1,4-butanediol 254.27
    1,1-dichloroethane 598.48
    2-methyl-1-pentanol 211.96
    methyl formate 481.01
    2-methyl-1-butanol 325.89
    n-decane 25.9
    butyronitrile 301.62
    3,7-dimethyl-1-octanol 170.2
    1-chlorooctane 95.81
    1-chlorotetradecane 40.6
    n-nonane 24.31
    undecane 20.04
    tert-butylcyclohexane 32.32
    cyclooctane 16.28
    cyclopentanol 418.63
    tetrahydropyran 459.92
    tert-amyl methyl ether 263.68
    2,5,8-trioxanonane 386.57
    1-hexene 110.92
    2-isopropoxyethanol 291.59
    2,2,2-trifluoroethanol 584.06
    methyl butyrate 228.64

    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