Pivalolactone

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  • Identifiers

    CAS number
    1955-45-9

    Molecular formula
    C5H8O2

    SMILES
    CC1(COC1=O)C

    Safety labels

  • Odor profile

    Fragrance
    Sweet 57.01%
    Tobacco 43.1%
    Mint 40.54%
    Herbal 36.32%
    Caramellic 33.01%
    Coumarinic 32.91%
    Hay 30.55%
    Camphoreous 30.5%
    Burnt 29.39%
    Nutty 28.87%

     

    Flavor
    Sweet 63.42%
    Fruity 55.11%
    Herbal 41.85%
    Tobacco 41.43%
    Bitter 35.77%
    Woody 35.55%
    Musty 27.05%
    Camphor 25.41%
    Green 25.24%
    Caramel 23.26%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    0.8

    pKa est.
    7.34 (neutral)

    Molecular weight
    100.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    152°C

    Flash point

    • 48.15 ˚C est.

    Solubility expt.

    • 10 to 50 mg/mL at 66 °F (NTP, 1992)

  • Synonyms

    • PIVALOLACTONE
    • Pivalic acid lactone
    • 3,3-Dimethyl-2-oxetanone
    • 2-Oxetanone, 3,3-dimethyl-
    • Dimethyl propiolactone
    • NCI-C04126
    • alpha,alpha-Dimethyl-beta-propiolactone
    • HSDB 4117
    • 3,3-Dimethyl-2-oxethanone
    • CCRIS 524
    • 3,3-Dimethyl-beta-propiolactone
    • UNII-6813U5R1GP
    • BRN 1280648
    • 6813U5R1GP
    • .alpha.,.alpha.-Dimethyl-.beta.-propiolactone
    • .alpha.,.alpha.-Dimethylpropiolactone
    • PIVALOLACTONE [HSDB]
    • Propanoic acid, 3-hydroxy-2,2-dimethyl-, beta-lactone
    • DTXSID0021171
    • 3,3-Dimethyl-.beta.-propiolactone
    • 5-17-09-00032 (Beilstein Handbook Reference)
    • Hydracrylic acid, 2,2-dimethyl-, .beta.-lactone
    • Propanoic acid, 3-hydroxy-2,2-dimethyl-, .beta.-lactone
    • alpha, alpha-dimethyl-beta-propiolactone
    • 3,3Dimethyl2oxetanone
    • RefChem:174622
    • 2Oxetanone, 3,3dimethyl
    • 3,3Dimethylbetapropiolactone
    • DTXCID801171
    • alpha,alpha-Dimethylpropiolactone
    • alpha,alphaDimethylbetapropiolactone
    • Hydracrylic acid, 2,2-dimethyl-, beta-lactone
    • Propanoic acid, 3hydroxy2,2dimethyl, betalactone
    • ULKFLOVGORAZDI-UHFFFAOYSA-N
    • 3,3-dimethyloxetan-2-one
    • 1955-45-9
    • Pivalolactone.
    • Pivalolactone (in chloroform ~1.6per cent w/v)
    • Pivalolactone (in chloroform ~1.6% w/v)
    • 3,3-Dimethyl-2-oxetanone; 3,3-Dimethyl-?-propiolactone; Pivalic Acid Lactone; ?,?-Dimethyl-?-propiolactone; ?,?-Dimethylpropiolactone;
    • 3,3-dimethyl-oxetan-2-one
    • SCHEMBL127168
    • AKOS006275929
    • Pivalolactone (in chloroform ~1.6% w/v)
    • G22871
    • EN300-7577072
    • Q27264192
    • Z1198157981
    • 1955-45-9

  • Applications

    Pivalolactone (CAS 1955-45-9) is primarily used as a reactive monomer for the synthesis of aliphatic polyesters and specialty polymers, including those used in plastics and packaging. It is also a precursor for coatings, paints, and adhesives in polymer-based formulations, and it may be used as a solvent or processing aid in niche industrial formulations under suitable conditions. Additionally, it can serve as an intermediate building block for the manufacture of other industrial chemicals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 683.58
    methanol 760.83
    isopropanol 431.41
    water 111.95
    ethyl acetate 334.73
    n-propanol 375.9
    acetone 355.7
    n-butanol 331.06
    acetonitrile 420.6
    DMF 451.15
    toluene 69.79
    isobutanol 266.26
    1,4-dioxane 347.63
    methyl acetate 343.63
    THF 314.32
    2-butanone 274.51
    n-pentanol 210.57
    sec-butanol 392.42
    n-hexane 21.6
    ethylene glycol 294.85
    NMP 308.85
    cyclohexane 18.01
    DMSO 268.78
    n-butyl acetate 173.04
    n-octanol 167.36
    chloroform 665.68
    n-propyl acetate 177.23
    acetic acid 910.96
    dichloromethane 461.15
    cyclohexanone 204.91
    propylene glycol 309.15
    isopropyl acetate 199.29
    DMAc 377.28
    2-ethoxyethanol 380.67
    isopentanol 260.65
    n-heptane 17.46
    ethyl formate 251.8
    1,2-dichloroethane 215.3
    n-hexanol 219.82
    2-methoxyethanol 591.05
    isobutyl acetate 108.12
    tetrachloromethane 117.92
    n-pentyl acetate 119.76
    transcutol 696.99
    n-heptanol 152.67
    ethylbenzene 63.88
    MIBK 158.46
    2-propoxyethanol 343.69
    tert-butanol 478.01
    MTBE 261.14
    2-butoxyethanol 249.14
    propionic acid 434.58
    o-xylene 75.43
    formic acid 739.27
    diethyl ether 228.2
    m-xylene 75.27
    p-xylene 96.5
    chlorobenzene 122.53
    dimethyl carbonate 137.71
    n-octane 10.95
    formamide 779.66
    cyclopentanone 250.56
    2-pentanone 229.21
    anisole 178.3
    cyclopentyl methyl ether 147.86
    gamma-butyrolactone 361.02
    1-methoxy-2-propanol 439.94
    pyridine 231.98
    3-pentanone 149.31
    furfural 367.75
    n-dodecane 10.23
    diethylene glycol 347.05
    diisopropyl ether 81.48
    tert-amyl alcohol 435.52
    acetylacetone 271.3
    n-hexadecane 10.78
    acetophenone 179.04
    methyl propionate 240.07
    isopentyl acetate 161.3
    trichloroethylene 535.33
    n-nonanol 135.23
    cyclohexanol 175.29
    benzyl alcohol 161.22
    2-ethylhexanol 123.8
    isooctanol 124.83
    dipropyl ether 91.0
    1,2-dichlorobenzene 145.08
    ethyl lactate 140.46
    propylene carbonate 277.62
    n-methylformamide 414.42
    2-pentanol 262.22
    n-pentane 27.78
    1-propoxy-2-propanol 239.08
    1-methoxy-2-propyl acetate 202.52
    2-(2-methoxypropoxy) propanol 227.13
    mesitylene 55.27
    ε-caprolactone 247.01
    p-cymene 52.47
    epichlorohydrin 343.05
    1,1,1-trichloroethane 291.0
    2-aminoethanol 415.41
    morpholine-4-carbaldehyde 395.05
    sulfolane 295.34
    2,2,4-trimethylpentane 25.55
    2-methyltetrahydrofuran 260.71
    n-hexyl acetate 204.02
    isooctane 20.74
    2-(2-butoxyethoxy)ethanol 302.58
    sec-butyl acetate 136.3
    tert-butyl acetate 213.75
    decalin 17.94
    glycerin 380.21
    diglyme 427.35
    acrylic acid 419.04
    isopropyl myristate 71.85
    n-butyric acid 421.99
    acetyl acetate 228.12
    di(2-ethylhexyl) phthalate 84.91
    ethyl propionate 155.56
    nitromethane 888.49
    1,2-diethoxyethane 168.65
    benzonitrile 164.1
    trioctyl phosphate 64.35
    1-bromopropane 130.99
    gamma-valerolactone 361.51
    n-decanol 96.19
    triethyl phosphate 68.37
    4-methyl-2-pentanol 155.26
    propionitrile 234.46
    vinylene carbonate 281.33
    1,1,2-trichlorotrifluoroethane 445.13
    DMS 156.72
    cumene 59.37
    2-octanol 111.03
    2-hexanone 157.05
    octyl acetate 101.0
    limonene 68.84
    1,2-dimethoxyethane 371.63
    ethyl orthosilicate 68.63
    tributyl phosphate 74.88
    diacetone alcohol 291.89
    N,N-dimethylaniline 134.78
    acrylonitrile 300.37
    aniline 146.81
    1,3-propanediol 433.5
    bromobenzene 108.29
    dibromomethane 289.25
    1,1,2,2-tetrachloroethane 421.24
    2-methyl-cyclohexyl acetate 111.64
    tetrabutyl urea 87.44
    diisobutyl methanol 77.88
    2-phenylethanol 164.31
    styrene 70.5
    dioctyl adipate 102.52
    dimethyl sulfate 181.22
    ethyl butyrate 131.93
    methyl lactate 187.38
    butyl lactate 132.84
    diethyl carbonate 101.71
    propanediol butyl ether 273.19
    triethyl orthoformate 90.97
    p-tert-butyltoluene 55.14
    methyl 4-tert-butylbenzoate 181.02
    morpholine 411.18
    tert-butylamine 306.07
    n-dodecanol 70.06
    dimethoxymethane 282.07
    ethylene carbonate 203.13
    cyrene 182.7
    2-ethoxyethyl acetate 170.03
    2-ethylhexyl acetate 115.4
    1,2,4-trichlorobenzene 182.49
    4-methylpyridine 228.42
    dibutyl ether 90.88
    2,6-dimethyl-4-heptanol 77.88
    DEF 258.66
    dimethyl isosorbide 260.76
    tetrachloroethylene 316.9
    eugenol 195.12
    triacetin 187.19
    span 80 185.69
    1,4-butanediol 195.63
    1,1-dichloroethane 313.19
    2-methyl-1-pentanol 190.5
    methyl formate 305.3
    2-methyl-1-butanol 258.5
    n-decane 16.17
    butyronitrile 226.78
    3,7-dimethyl-1-octanol 149.63
    1-chlorooctane 62.6
    1-chlorotetradecane 25.25
    n-nonane 15.49
    undecane 12.47
    tert-butylcyclohexane 23.28
    cyclooctane 9.51
    cyclopentanol 203.77
    tetrahydropyran 213.48
    tert-amyl methyl ether 215.57
    2,5,8-trioxanonane 290.02
    1-hexene 73.71
    2-isopropoxyethanol 264.59
    2,2,2-trifluoroethanol 435.09
    methyl butyrate 203.18

    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