Pivalaldehyde

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  • Identifiers

    CAS number
    630-19-3

    Molecular formula
    C5H10O

    SMILES
    CC(C)(C)C=O

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fresh 53.7%
    Green 51.72%
    Fruity 50.77%
    Herbal 45.26%
    Ethereal 44.96%
    Pungent 42.95%
    Aldehydic 38.67%
    Floral 38.2%
    Camphoreous 31.64%
    Citrus 29.62%

     

    Flavor
    Green 51.63%
    Pungent 48.53%
    Fruity 44.72%
    Ethereal 34.85%
    Citrus 31.87%
    Earthy 31.54%
    Floral 30.63%
    Sweet 30.15%
    Solvent 26.96%
    Camphor 26.85%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    7.29 (neutral)

    Molecular weight
    86.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    73°C

    Flash point

    • -1.65 ˚C est.

  • Synonyms

    • Trimethylacetaldehyde
    • 630-19-3
    • PIVALALDEHYDE
    • Pivaldehyde
    • 2,2-Dimethylpropanal
    • 2,2-Dimethylpropionaldehyde
    • Neopentanal
    • Pivalic aldehyde
    • NEOPENTALDEHYDE
    • SSC20260QW
    • alpha,alpha-Dimethylpropionaldehyde
    • NSC-22043
    • DTXSID2060888
    • CHEBI:141557
    • RefChem:174620
    • DTXCID3043609
    • 211-134-6
    • Propanal, 2,2-dimethyl-
    • MFCD00006962
    • tert-Valeraldehyde
    • Trimethyl acetaldehyde
    • NSC 22043
    • .alpha.,.alpha.-Dimethylpropionaldehyde
    • Pivalaldehyde-d9
    • alpha,alpha-Dimethylpropanal
    • pivalaldeyde
    • UNII-SSC20260QW
    • tert-pentanal
    • EINECS 211-134-6
    • trimethylacetoaldehyde
    • trirnethylacetaldehyde
    • trimethyl-acetaldehyde
    • tert-C4H9CHO
    • 2,2-dimethylpropanone
    • AI3-33229
    • TRIETHYLACETALDEHYDE
    • PIVALALDEHYDE [MI]
    • SCHEMBL2618
    • SCHEMBL2619
    • Trimethylacetaldehyde, 96%
    • 2,2-dimethyl-propionaldehyde
    • SCHEMBL120889
    • orb3023801
    • SCHEMBL6049824
    • .alpha.,.alpha.-Dimethylpropanal
    • NSC22043
    • QDA13714
    • STR05593
    • AKOS009143619
    • FP27086
    • NS00035256
    • P0847
    • EN300-53815
    • D78124
    • F095838
    • Q2097441
    • InChI=1/C5H10O/c1-5(2,3)4-6/h4H,1-3H
    • F2191-0164
    • Trimethylacetaldehyde;2,2-Dimethylpropanal Pivalic aldehyde
    • 630-19-3

  • Applications

    Pivalaldehyde (CAS 630-19-3) is a tert-butyl aldehyde primarily used as an intermediate in organic synthesis to introduce the tert-butyl functionality and to prepare pivaloyl derivatives, esters, and other building blocks for industrial chemicals. In the fragrance and flavor industries, it may serve as an odorant or fragrance intermediate to contribute aldehydic notes. In pharmaceutical and agrochemical syntheses, it is commonly evaluated as a building block or converted to functional derivatives. In polymer and coatings applications, it can be explored as a precursor to specialty monomers or for post-polymerization functionalization. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 136.09
    methanol 167.37
    isopropanol 96.52
    water 12.56
    ethyl acetate 92.68
    n-propanol 113.38
    acetone 76.57
    n-butanol 104.83
    acetonitrile 91.86
    DMF 95.4
    toluene 40.75
    isobutanol 86.17
    1,4-dioxane 107.73
    methyl acetate 107.63
    THF 126.89
    2-butanone 92.41
    n-pentanol 63.13
    sec-butanol 119.38
    n-hexane 45.18
    ethylene glycol 76.2
    NMP 172.14
    cyclohexane 33.76
    DMSO 59.68
    n-butyl acetate 130.1
    n-octanol 108.47
    chloroform 352.96
    n-propyl acetate 72.82
    acetic acid 255.09
    dichloromethane 189.89
    cyclohexanone 118.81
    propylene glycol 104.1
    isopropyl acetate 69.1
    DMAc 125.54
    2-ethoxyethanol 86.18
    isopentanol 90.43
    n-heptane 52.05
    ethyl formate 67.01
    1,2-dichloroethane 88.09
    n-hexanol 147.45
    2-methoxyethanol 135.49
    isobutyl acetate 59.21
    tetrachloromethane 108.78
    n-pentyl acetate 77.62
    transcutol 288.86
    n-heptanol 100.23
    ethylbenzene 45.58
    MIBK 56.68
    2-propoxyethanol 168.56
    tert-butanol 133.46
    MTBE 93.64
    2-butoxyethanol 132.01
    propionic acid 177.18
    o-xylene 49.63
    formic acid 130.24
    diethyl ether 66.56
    m-xylene 45.47
    p-xylene 67.8
    chlorobenzene 72.34
    dimethyl carbonate 40.5
    n-octane 22.44
    formamide 90.33
    cyclopentanone 129.31
    2-pentanone 65.27
    anisole 76.8
    cyclopentyl methyl ether 81.24
    gamma-butyrolactone 163.34
    1-methoxy-2-propanol 113.64
    pyridine 97.74
    3-pentanone 64.83
    furfural 170.25
    n-dodecane 17.14
    diethylene glycol 134.74
    diisopropyl ether 40.02
    tert-amyl alcohol 154.33
    acetylacetone 77.86
    n-hexadecane 17.79
    acetophenone 87.46
    methyl propionate 78.55
    isopentyl acetate 129.29
    trichloroethylene 229.19
    n-nonanol 92.53
    cyclohexanol 101.32
    benzyl alcohol 64.93
    2-ethylhexanol 121.1
    isooctanol 80.92
    dipropyl ether 95.05
    1,2-dichlorobenzene 90.38
    ethyl lactate 72.89
    propylene carbonate 145.24
    n-methylformamide 78.74
    2-pentanol 84.76
    n-pentane 33.12
    1-propoxy-2-propanol 159.41
    1-methoxy-2-propyl acetate 119.53
    2-(2-methoxypropoxy) propanol 153.22
    mesitylene 38.3
    ε-caprolactone 141.92
    p-cymene 67.4
    epichlorohydrin 120.75
    1,1,1-trichloroethane 174.27
    2-aminoethanol 118.31
    morpholine-4-carbaldehyde 149.51
    sulfolane 178.36
    2,2,4-trimethylpentane 32.07
    2-methyltetrahydrofuran 125.45
    n-hexyl acetate 132.02
    isooctane 21.75
    2-(2-butoxyethoxy)ethanol 169.36
    sec-butyl acetate 66.76
    tert-butyl acetate 91.55
    decalin 30.23
    glycerin 141.07
    diglyme 208.27
    acrylic acid 178.52
    isopropyl myristate 65.75
    n-butyric acid 164.91
    acetyl acetate 85.11
    di(2-ethylhexyl) phthalate 77.98
    ethyl propionate 75.04
    nitromethane 162.65
    1,2-diethoxyethane 89.26
    benzonitrile 83.23
    trioctyl phosphate 56.28
    1-bromopropane 76.46
    gamma-valerolactone 160.47
    n-decanol 70.65
    triethyl phosphate 71.38
    4-methyl-2-pentanol 61.81
    propionitrile 88.79
    vinylene carbonate 125.89
    1,1,2-trichlorotrifluoroethane 209.76
    DMS 91.27
    cumene 48.02
    2-octanol 74.62
    2-hexanone 69.08
    octyl acetate 82.68
    limonene 89.6
    1,2-dimethoxyethane 106.57
    ethyl orthosilicate 74.01
    tributyl phosphate 68.86
    diacetone alcohol 115.42
    N,N-dimethylaniline 72.48
    acrylonitrile 102.76
    aniline 66.32
    1,3-propanediol 112.36
    bromobenzene 68.31
    dibromomethane 142.18
    1,1,2,2-tetrachloroethane 214.36
    2-methyl-cyclohexyl acetate 116.94
    tetrabutyl urea 76.09
    diisobutyl methanol 80.26
    2-phenylethanol 95.11
    styrene 46.22
    dioctyl adipate 93.93
    dimethyl sulfate 64.7
    ethyl butyrate 105.41
    methyl lactate 81.46
    butyl lactate 98.31
    diethyl carbonate 87.01
    propanediol butyl ether 153.11
    triethyl orthoformate 93.94
    p-tert-butyltoluene 70.48
    methyl 4-tert-butylbenzoate 133.02
    morpholine 126.13
    tert-butylamine 107.48
    n-dodecanol 56.83
    dimethoxymethane 56.18
    ethylene carbonate 93.74
    cyrene 118.47
    2-ethoxyethyl acetate 86.17
    2-ethylhexyl acetate 113.51
    1,2,4-trichlorobenzene 117.72
    4-methylpyridine 89.13
    dibutyl ether 79.16
    2,6-dimethyl-4-heptanol 80.26
    DEF 81.99
    dimethyl isosorbide 198.41
    tetrachloroethylene 166.85
    eugenol 131.75
    triacetin 139.22
    span 80 167.05
    1,4-butanediol 52.65
    1,1-dichloroethane 135.5
    2-methyl-1-pentanol 70.25
    methyl formate 63.52
    2-methyl-1-butanol 99.14
    n-decane 26.7
    butyronitrile 83.07
    3,7-dimethyl-1-octanol 105.63
    1-chlorooctane 69.6
    1-chlorotetradecane 33.02
    n-nonane 27.39
    undecane 20.74
    tert-butylcyclohexane 39.43
    cyclooctane 17.59
    cyclopentanol 107.16
    tetrahydropyran 99.59
    tert-amyl methyl ether 97.14
    2,5,8-trioxanonane 170.01
    1-hexene 73.82
    2-isopropoxyethanol 76.52
    2,2,2-trifluoroethanol 129.21
    methyl butyrate 89.9

    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