Neopentyl pivalate

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  • Identifiers

    CAS number
    5340-26-1

    Molecular formula
    C10H20O2

    SMILES
    CC(C)(C)COC(=O)C(C)(C)C

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Fragrance
    Fruity 52.09%
    Herbal 44.19%
    Camphoreous 36.87%
    Fresh 36.44%
    Woody 32.62%
    Ethereal 31.32%
    Mint 26.58%
    Apple 24.45%
    Tropical 24.04%
    Floral 23.43%

     

    Flavor
    Green 54.39%
    Sweet 45.57%
    Fruity 41.02%
    Pungent 32.29%
    Herbal 31.24%
    Citrus 28.22%
    Earthy 27.93%
    Bitter 27.25%
    Tropical 26.25%
    Camphor 26.23%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    3.2

    pKa est.
    7.94 (neutral)

    Molecular weight
    172.26 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    166°C

    Flash point

    • 53.98 ˚C est.

  • Synonyms

    • neopentyl pivalate
    • 5340-26-1
    • DTXSID60277110
    • RefChem:832336
    • DTXCID20228269
    • 633-403-0
    • 2,2-dimethylpropyl 2,2-dimethylpropanoate
    • 2,2-dimethylpropyl pivalate
    • NSC-891
    • NEO-PENTYLPIVALATE
    • NSC891
    • neopentyl neopentanoate
    • neopentyl trimethylacetate
    • Pivalic acid, neopentyl ester
    • SCHEMBL733594
    • 2,2-Dimethylpropanoic acid 2,2-dimethylpropyl ester
    • AY99Z64JL3
    • SCHEMBL3847233
    • SCHEMBL11858398
    • Neopentyl 2,2-dimethylpropanoate
    • 2, 2,2-DIMETHYLPROPYL ESTER
    • AKOS006281841
    • 1-Propanol, 2,2-dimethyl-, pivalate
    • 2,2-dimethyl-propionic acid 2,2-dimethyl-propyl ester
    • Propanoic acid, 2,2-dimethyl-, 2,2-dimethylpropyl ester
    • 5340-26-1

  • Applications

    Neopentyl pivalate (CAS 5340-26-1) is primarily used as an intermediate in organic synthesis and as a bulky ester plasticizer/solvent for polymer and coating formulations. In industrial manufacturing, it can function as a solvent or co-solvent for resins and additives, aiding processing and film properties. It is employed as a component in adhesives and inks to modify flexibility and flow. In cosmetics and personal care, it may serve as a solvent or fragrance carrier within validated formulation limits. In perfumery, it can be evaluated as a fragrance solvent or fixative carrier. Other potential applications may arise in various formulation sectors, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 304.48
    methanol 330.74
    isopropanol 236.16
    water 3.4
    ethyl acetate 148.51
    n-propanol 258.9
    acetone 165.95
    n-butanol 267.82
    acetonitrile 175.82
    DMF 263.71
    toluene 194.08
    isobutanol 210.39
    1,4-dioxane 293.91
    methyl acetate 167.07
    THF 403.51
    2-butanone 212.36
    n-pentanol 228.43
    sec-butanol 271.28
    n-hexane 126.89
    ethylene glycol 70.96
    NMP 352.32
    cyclohexane 134.16
    DMSO 162.89
    n-butyl acetate 272.88
    n-octanol 260.21
    chloroform 889.66
    n-propyl acetate 166.32
    acetic acid 251.87
    dichloromethane 531.79
    cyclohexanone 325.41
    propylene glycol 125.68
    isopropyl acetate 120.33
    DMAc 295.74
    2-ethoxyethanol 224.82
    isopentanol 233.61
    n-heptane 129.46
    ethyl formate 173.47
    1,2-dichloroethane 230.51
    n-hexanol 333.65
    2-methoxyethanol 288.24
    isobutyl acetate 142.33
    tetrachloromethane 176.32
    n-pentyl acetate 195.37
    transcutol 457.3
    n-heptanol 241.79
    ethylbenzene 216.99
    MIBK 138.76
    2-propoxyethanol 323.17
    tert-butanol 278.99
    MTBE 229.05
    2-butoxyethanol 284.18
    propionic acid 186.86
    o-xylene 174.0
    formic acid 131.14
    diethyl ether 157.95
    m-xylene 163.58
    p-xylene 298.81
    chlorobenzene 227.26
    dimethyl carbonate 69.38
    n-octane 68.51
    formamide 140.94
    cyclopentanone 293.3
    2-pentanone 170.22
    anisole 258.14
    cyclopentyl methyl ether 216.02
    gamma-butyrolactone 293.96
    1-methoxy-2-propanol 231.61
    pyridine 312.89
    3-pentanone 130.74
    furfural 370.47
    n-dodecane 55.94
    diethylene glycol 203.29
    diisopropyl ether 86.49
    tert-amyl alcohol 301.28
    acetylacetone 155.29
    n-hexadecane 59.08
    acetophenone 253.97
    methyl propionate 128.49
    isopentyl acetate 284.34
    trichloroethylene 492.69
    n-nonanol 226.86
    cyclohexanol 233.84
    benzyl alcohol 224.15
    2-ethylhexanol 287.99
    isooctanol 194.14
    dipropyl ether 206.24
    1,2-dichlorobenzene 235.55
    ethyl lactate 128.36
    propylene carbonate 257.85
    n-methylformamide 179.17
    2-pentanol 193.91
    n-pentane 91.03
    1-propoxy-2-propanol 293.42
    1-methoxy-2-propyl acetate 210.45
    2-(2-methoxypropoxy) propanol 281.84
    mesitylene 128.36
    ε-caprolactone 310.51
    p-cymene 200.33
    epichlorohydrin 336.69
    1,1,1-trichloroethane 336.02
    2-aminoethanol 161.94
    morpholine-4-carbaldehyde 376.81
    sulfolane 306.88
    2,2,4-trimethylpentane 68.73
    2-methyltetrahydrofuran 349.31
    n-hexyl acetate 301.85
    isooctane 51.92
    2-(2-butoxyethoxy)ethanol 312.71
    sec-butyl acetate 142.37
    tert-butyl acetate 152.08
    decalin 109.19
    glycerin 135.17
    diglyme 437.55
    acrylic acid 166.95
    isopropyl myristate 154.56
    n-butyric acid 249.64
    acetyl acetate 112.24
    di(2-ethylhexyl) phthalate 178.06
    ethyl propionate 145.89
    nitromethane 245.06
    1,2-diethoxyethane 199.18
    benzonitrile 276.72
    trioctyl phosphate 134.27
    1-bromopropane 242.32
    gamma-valerolactone 403.73
    n-decanol 177.74
    triethyl phosphate 136.34
    4-methyl-2-pentanol 139.59
    propionitrile 197.94
    vinylene carbonate 249.22
    1,1,2-trichlorotrifluoroethane 355.74
    DMS 145.37
    cumene 180.56
    2-octanol 191.56
    2-hexanone 211.07
    octyl acetate 197.81
    limonene 237.94
    1,2-dimethoxyethane 357.91
    ethyl orthosilicate 142.82
    tributyl phosphate 145.75
    diacetone alcohol 196.1
    N,N-dimethylaniline 251.41
    acrylonitrile 201.71
    aniline 178.74
    1,3-propanediol 200.23
    bromobenzene 249.77
    dibromomethane 424.46
    1,1,2,2-tetrachloroethane 500.08
    2-methyl-cyclohexyl acetate 256.96
    tetrabutyl urea 180.04
    diisobutyl methanol 168.28
    2-phenylethanol 265.68
    styrene 204.52
    dioctyl adipate 219.04
    dimethyl sulfate 93.75
    ethyl butyrate 214.11
    methyl lactate 110.5
    butyl lactate 202.42
    diethyl carbonate 167.0
    propanediol butyl ether 291.08
    triethyl orthoformate 194.73
    p-tert-butyltoluene 205.16
    methyl 4-tert-butylbenzoate 280.94
    morpholine 360.54
    tert-butylamine 243.36
    n-dodecanol 147.89
    dimethoxymethane 166.77
    ethylene carbonate 188.55
    cyrene 256.14
    2-ethoxyethyl acetate 177.68
    2-ethylhexyl acetate 251.38
    1,2,4-trichlorobenzene 290.2
    4-methylpyridine 345.42
    dibutyl ether 212.04
    2,6-dimethyl-4-heptanol 168.28
    DEF 206.91
    dimethyl isosorbide 406.08
    tetrachloroethylene 319.96
    eugenol 284.11
    triacetin 219.0
    span 80 319.78
    1,4-butanediol 116.47
    1,1-dichloroethane 291.98
    2-methyl-1-pentanol 232.98
    methyl formate 140.27
    2-methyl-1-butanol 239.48
    n-decane 82.33
    butyronitrile 240.78
    3,7-dimethyl-1-octanol 244.19
    1-chlorooctane 189.26
    1-chlorotetradecane 98.38
    n-nonane 82.98
    undecane 65.51
    tert-butylcyclohexane 114.09
    cyclooctane 69.13
    cyclopentanol 234.48
    tetrahydropyran 310.45
    tert-amyl methyl ether 215.59
    2,5,8-trioxanonane 339.54
    1-hexene 227.59
    2-isopropoxyethanol 177.53
    2,2,2-trifluoroethanol 98.87
    methyl butyrate 211.51

    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