4,4-Dimethylbutyrolactone

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  • Identifiers

    CAS number
    13861-97-7

    Molecular formula
    C6H10O2

    SMILES
    CC1(CC(=O)OC1)C

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Sweet 53.3%
    Tobacco 53.18%
    Mint 48.34%
    Herbal 47.94%
    Coumarinic 41.63%
    Hay 36.26%
    Coconut 34.99%
    Nutty 34.93%
    Woody 34.06%
    Lactonic 32.93%

    Scent© AI

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    7.85 (neutral)

    Molecular weight
    114.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    191°C

    Flash point est.
    62.38 ˚C

  • Synonyms

    • 13861-97-7
    • 4,4-dimethyloxolan-2-one
    • Dihydro-4,4-dimethyl-2(3H)-furanone
    • 2(3H)-Furanone, dihydro-4,4-dimethyl-
    • 4,4-DIMETHYLDIHYDROFURAN-2(3H)-ONE
    • 4,4-Dimethylbutyrolactone
    • 4,4-Dimethyltetrahydrofuran-2-one
    • 4,4-Dimethyl-dihydro-furan-2-one
    • 4,4-Dimethyldihydro-2(3H)-furanone
    • MFCD01725854
    • BRN 0107181
    • beta,beta-Dimethylbutylrolacton [German]
    • beta,beta-Dimethylbutylrolacton
    • 4,4Dimethylbutyrolactone
    • 4,4-Dimethyl-4-butanolide
    • beta,betaDimethylbutylrolacton
    • SCHEMBL45972
    • 5-17-09-00045 (Beilstein Handbook Reference)
    • 4,4-dimethyldihydro-2-furanone
    • CHEBI:88831
    • Dihydro4,4dimethyl2(3H)furanone
    • DTXSID20160731
    • .beta.,.beta.-Dimethylbutylrolacton
    • 2(3H)Furanone, dihydro4,4dimethyl
    • 4,4-dimethyl-tetrahydro-furan-2-one
    • AKOS006278744
    • SB33255
    • 4,4-Dimethyldihydro-2(3H)-furanone #
    • AS-41789
    • SY145700
    • DB-339906
    • CS-0309995
    • NS00024488
    • .beta.,.beta.-Dimethyl-.gamma.-butyrolactone
    • EN300-121384
    • A1-01008
    • Q27160816
    • 604-088-7

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 640.27
    methanol 955.13
    isopropanol 430.72
    water 102.81
    ethyl acetate 364.14
    n-propanol 393.1
    acetone 350.39
    n-butanol 285.45
    acetonitrile 371.97
    DMF 439.76
    toluene 64.04
    isobutanol 231.63
    1,4-dioxane 412.24
    methyl acetate 359.98
    THF 468.81
    2-butanone 261.78
    n-pentanol 149.73
    sec-butanol 351.8
    n-hexane 24.52
    ethylene glycol 370.15
    NMP 505.07
    cyclohexane 28.36
    DMSO 256.38
    n-butyl acetate 202.11
    n-octanol 208.74
    chloroform 825.02
    n-propyl acetate 173.86
    acetic acid 1717.27
    dichloromethane 498.37
    cyclohexanone 256.71
    propylene glycol 511.64
    isopropyl acetate 214.37
    DMAc 385.3
    2-ethoxyethanol 302.32
    isopentanol 189.8
    n-heptane 25.94
    ethyl formate 243.42
    1,2-dichloroethane 225.57
    n-hexanol 293.93
    2-methoxyethanol 661.59
    isobutyl acetate 110.8
    tetrachloromethane 95.51
    n-pentyl acetate 132.09
    transcutol 939.33
    n-heptanol 158.16
    ethylbenzene 57.56
    MIBK 147.34
    2-propoxyethanol 485.74
    tert-butanol 413.29
    MTBE 204.87
    2-butoxyethanol 276.78
    propionic acid 635.87
    o-xylene 65.74
    formic acid 880.21
    diethyl ether 199.07
    m-xylene 70.62
    p-xylene 79.35
    chlorobenzene 142.3
    dimethyl carbonate 161.52
    n-octane 13.47
    formamide 616.97
    cyclopentanone 335.18
    2-pentanone 215.7
    anisole 172.71
    cyclopentyl methyl ether 193.95
    gamma-butyrolactone 523.46
    1-methoxy-2-propanol 521.83
    pyridine 243.23
    3-pentanone 160.01
    furfural 499.64
    n-dodecane 16.34
    diethylene glycol 448.87
    diisopropyl ether 74.08
    tert-amyl alcohol 373.18
    acetylacetone 312.49
    n-hexadecane 16.91
    acetophenone 187.77
    methyl propionate 274.44
    isopentyl acetate 182.54
    trichloroethylene 563.18
    n-nonanol 173.54
    cyclohexanol 223.47
    benzyl alcohol 161.79
    2-ethylhexanol 152.04
    isooctanol 117.81
    dipropyl ether 121.92
    1,2-dichlorobenzene 167.92
    ethyl lactate 177.79
    propylene carbonate 405.55
    n-methylformamide 421.45
    2-pentanol 230.82
    n-pentane 28.1
    1-propoxy-2-propanol 335.19
    1-methoxy-2-propyl acetate 264.99
    2-(2-methoxypropoxy) propanol 310.83
    mesitylene 52.05
    ε-caprolactone 357.57
    p-cymene 62.9
    epichlorohydrin 407.9
    1,1,1-trichloroethane 296.04
    2-aminoethanol 560.12
    morpholine-4-carbaldehyde 486.5
    sulfolane 472.12
    2,2,4-trimethylpentane 22.89
    2-methyltetrahydrofuran 336.11
    n-hexyl acetate 280.99
    isooctane 17.87
    2-(2-butoxyethoxy)ethanol 412.33
    sec-butyl acetate 131.66
    tert-butyl acetate 240.12
    decalin 22.15
    glycerin 595.68
    diglyme 494.08
    acrylic acid 667.06
    isopropyl myristate 110.07
    n-butyric acid 564.24
    acetyl acetate 311.51
    di(2-ethylhexyl) phthalate 116.32
    ethyl propionate 190.35
    nitromethane 1113.58
    1,2-diethoxyethane 183.13
    benzonitrile 177.06
    trioctyl phosphate 91.35
    1-bromopropane 142.19
    gamma-valerolactone 497.22
    n-decanol 133.84
    triethyl phosphate 95.07
    4-methyl-2-pentanol 138.4
    propionitrile 222.66
    vinylene carbonate 379.04
    1,1,2-trichlorotrifluoroethane 600.15
    DMS 232.56
    cumene 55.69
    2-octanol 122.61
    2-hexanone 140.9
    octyl acetate 153.21
    limonene 87.85
    1,2-dimethoxyethane 310.29
    ethyl orthosilicate 84.51
    tributyl phosphate 112.36
    diacetone alcohol 342.78
    N,N-dimethylaniline 122.36
    acrylonitrile 298.91
    aniline 163.99
    1,3-propanediol 490.5
    bromobenzene 115.25
    dibromomethane 303.34
    1,1,2,2-tetrachloroethane 476.51
    2-methyl-cyclohexyl acetate 156.31
    tetrabutyl urea 124.98
    diisobutyl methanol 92.61
    2-phenylethanol 214.46
    styrene 63.36
    dioctyl adipate 152.99
    dimethyl sulfate 230.59
    ethyl butyrate 161.64
    methyl lactate 271.48
    butyl lactate 180.4
    diethyl carbonate 133.93
    propanediol butyl ether 381.4
    triethyl orthoformate 120.83
    p-tert-butyltoluene 66.89
    methyl 4-tert-butylbenzoate 220.82
    morpholine 462.21
    tert-butylamine 243.85
    n-dodecanol 102.65
    dimethoxymethane 282.62
    ethylene carbonate 276.34
    cyrene 236.44
    2-ethoxyethyl acetate 184.8
    2-ethylhexyl acetate 133.78
    1,2,4-trichlorobenzene 218.75
    4-methylpyridine 224.22
    dibutyl ether 116.48
    2,6-dimethyl-4-heptanol 92.61
    DEF 245.46
    dimethyl isosorbide 358.04
    tetrachloroethylene 285.5
    eugenol 240.79
    triacetin 285.04
    span 80 306.48
    1,4-butanediol 176.68
    1,1-dichloroethane 313.95
    2-methyl-1-pentanol 125.12
    methyl formate 328.95
    2-methyl-1-butanol 204.6
    n-decane 24.03
    butyronitrile 191.29
    3,7-dimethyl-1-octanol 188.65
    1-chlorooctane 86.07
    1-chlorotetradecane 39.58
    n-nonane 22.6
    undecane 19.48
    tert-butylcyclohexane 25.54
    cyclooctane 12.85
    cyclopentanol 285.39
    tetrahydropyran 267.57
    tert-amyl methyl ether 182.16
    2,5,8-trioxanonane 375.01
    1-hexene 67.87
    2-isopropoxyethanol 206.14
    2,2,2-trifluoroethanol 685.37
    methyl butyrate 218.09

    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

Botanical

Name CAS Botanical Proportion
Soursop, wild fruit Annona montana Macf., fam. Annonaceae 0.3%