Pivalic acid

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  • Identifiers

    CAS number
    75-98-9

    Molecular formula
    C5H10O2

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

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

  • Odor profile

    Cheesy 64.98%
    Sour 55.09%
    Pungent 43.19%
    Fruity 40.2%
    Sweaty 36.6%
    Sharp 31.3%
    Dairy 31.23%
    Creamy 25.17%
    Odorless 23.82%
    Fatty 23.06%

    Scent© AI

  • Properties

    XLogP3-AA
    1.5

    Molecular weight
    102.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Melting point expt.

    • 91 to 95 °F (USCG, 1999)
    • 35.5 °C
    • 35 °C
    • 36 °C

    Boiling point

    • 325 to 327 °F at 760 mmHg (USCG, 1999)
    • 163.8 °C
    • 164.00 °C. @ 760.00 mm Hg
    • 164 °C

    Flash point est.
    62.46 ˚C

    Flash point expt.

    • 147.2 °F (USCG, 1999)
    • 64 °C
    • 64 °C (closed cup)
    • 64 °C c.c.

    Solubility expt.

    • Very soluble in ethanol, ethyl ether
    • 1 g dissolves in 40 ml water; freely sol in alcohol, ether
    • In water, 2.17X10+4 mg/L at 20 °C
    • 21.7 mg/mL at 20 °C
    • Solubility in water, g/100ml at 20 °C: 2.5 (sparingly soluble)

  • Synonyms

    • Pivalic acid
    • 75-98-9
    • Trimethylacetic acid
    • 2,2-DIMETHYLPROPANOIC ACID
    • 2,2-Dimethylpropionic acid
    • Neopentanoic acid
    • Propanoic acid, 2,2-dimethyl-
    • tert-Pentanoic acid
    • Versatic 5
    • Kyselina pivalova
    • Acetic acid, trimethyl-
    • acide pivalique
    • acido pivalico
    • Dimethylpropionic acid
    • Neovaleric acid
    • 2,2-dimethyl-propanoic acid
    • 2,2-dimethyl-propionic acid
    • alpha,alpha-Dimethylpropionic acid
    • tert-C4H9COOH
    • Pivalinsaeure
    • Pivalinsaure
    • Kyselina 2,2-dimethylpropionova
    • Propionic acid, 2,2-dimethyl-
    • HSDB 5211
    • EINECS 200-922-5
    • NSC 65449
    • acide 2,2-dimethylpropanoique
    • UNII-813RE8BX41
    • BRN 0969480
    • trimethyl-acetic acid
    • DTXSID8026432
    • CHEBI:45133
    • AI3-04165
    • NSC-65449
    • PIVALIC ACID [MI]
    • 2,2,2-trimethylacetic acid
    • DTXCID106432
    • pivalicacid
    • Pivalic acid (ACD/Name 4.0)
    • EC 200-922-5
    • 813RE8BX41
    • 4-02-00-00908 (Beilstein Handbook Reference)
    • .alpha.,.alpha.-Dimethylpropionic acid
    • 2,2-DIMETHYLPROPANOIC ACID [HSDB]
    • Kyselina pivalova [Czech]
    • Kyselina 2,2-dimethylpropionova [Czech]
    • pivaloic acid
    • Tert-pentanoate
    • dimethylpropionate
    • PivOH
    • tertPentanoic acid
    • PIV
    • MFCD00004194
    • trimethyl acetic acid
    • a,a-Dimethylpropionate
    • Pivalic acid, 99%
    • Acetic acid, trimethyl
    • VERSATIC 5 ACID
    • 2,2dimethylpropionic acid
    • a,a-Dimethylpropionic acid
    • tert-Butyl carboxylic acid
    • SCHEMBL3613
    • 2,2,-dimethylpropionic acid
    • Propanoic acid, 2,2dimethyl
    • Propionic acid, 2,2dimethyl
    • Kyselina 2,2dimethylpropionova
    • CHEMBL322719
    • alpha,alphaDimethylpropionic acid
    • WLN: QVX1&1&1
    • CS-D1464
    • NSC65449
    • STR05697
    • Tox21_200425
    • LMFA01020073
    • STL264139
    • TRIMETHYLMETHANECARBOXYLIC ACID
    • AKOS000119013
    • CAS-75-98-9
    • NCGC00248606-01
    • NCGC00257979-01
    • PROPANOIC ACID, 2,2-DI-METHYL-
    • BP-30032
    • ALPHA, ALPHA-DIMETHYL-PROPIONIC ACID
    • NS00006690
    • P0461
    • EN300-21285
    • D78007
    • Q421509
    • F2191-0097
    • 200-922-5

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 220.8
    methanol 257.11
    isopropanol 159.36
    water 66.65
    ethyl acetate 76.15
    n-propanol 142.72
    acetone 93.86
    n-butanol 119.12
    acetonitrile 85.94
    DMF 120.72
    toluene 13.66
    isobutanol 107.38
    1,4-dioxane 106.04
    methyl acetate 84.34
    THF 145.61
    2-butanone 78.56
    n-pentanol 81.66
    sec-butanol 148.65
    n-hexane 14.64
    ethylene glycol 107.39
    NMP 162.62
    cyclohexane 7.36
    DMSO 115.54
    n-butyl acetate 45.38
    n-octanol 76.1
    chloroform 134.24
    n-propyl acetate 42.69
    acetic acid 247.76
    dichloromethane 87.47
    cyclohexanone 75.89
    propylene glycol 144.52
    isopropyl acetate 55.39
    DMAc 156.68
    2-ethoxyethanol 133.48
    isopentanol 104.15
    n-heptane 10.28
    ethyl formate 65.75
    1,2-dichloroethane 48.69
    n-hexanol 93.59
    2-methoxyethanol 208.81
    isobutyl acetate 31.7
    tetrachloromethane 44.65
    n-pentyl acetate 47.49
    transcutol 197.82
    n-heptanol 87.37
    ethylbenzene 17.19
    MIBK 52.38
    2-propoxyethanol 130.62
    tert-butanol 197.23
    MTBE 92.13
    2-butoxyethanol 125.38
    propionic acid 159.6
    o-xylene 19.98
    formic acid 224.84
    diethyl ether 58.32
    m-xylene 18.81
    p-xylene 27.03
    chlorobenzene 23.96
    dimethyl carbonate 32.68
    n-octane 6.71
    formamide 237.02
    cyclopentanone 111.61
    2-pentanone 63.27
    anisole 41.48
    cyclopentyl methyl ether 60.47
    gamma-butyrolactone 143.41
    1-methoxy-2-propanol 166.15
    pyridine 55.36
    3-pentanone 44.47
    furfural 120.49
    n-dodecane 4.98
    diethylene glycol 114.16
    diisopropyl ether 28.21
    tert-amyl alcohol 207.43
    acetylacetone 73.13
    n-hexadecane 5.08
    acetophenone 49.03
    methyl propionate 64.76
    isopentyl acetate 52.04
    trichloroethylene 101.02
    n-nonanol 64.64
    cyclohexanol 72.34
    benzyl alcohol 49.12
    2-ethylhexanol 59.09
    isooctanol 73.59
    dipropyl ether 34.77
    1,2-dichlorobenzene 29.97
    ethyl lactate 45.4
    propylene carbonate 99.96
    n-methylformamide 131.14
    2-pentanol 97.72
    n-pentane 12.07
    1-propoxy-2-propanol 96.19
    1-methoxy-2-propyl acetate 59.92
    2-(2-methoxypropoxy) propanol 99.39
    mesitylene 16.01
    ε-caprolactone 88.97
    p-cymene 19.92
    epichlorohydrin 110.95
    1,1,1-trichloroethane 67.41
    2-aminoethanol 177.11
    morpholine-4-carbaldehyde 149.87
    sulfolane 153.95
    2,2,4-trimethylpentane 14.51
    2-methyltetrahydrofuran 109.95
    n-hexyl acetate 73.17
    isooctane 10.59
    2-(2-butoxyethoxy)ethanol 123.8
    sec-butyl acetate 36.16
    tert-butyl acetate 70.8
    decalin 8.86
    glycerin 167.13
    diglyme 157.53
    acrylic acid 135.37
    isopropyl myristate 29.82
    n-butyric acid 143.82
    acetyl acetate 54.81
    di(2-ethylhexyl) phthalate 39.67
    ethyl propionate 40.75
    nitromethane 206.9
    1,2-diethoxyethane 51.32
    benzonitrile 39.27
    trioctyl phosphate 32.28
    1-bromopropane 32.63
    gamma-valerolactone 144.68
    n-decanol 45.72
    triethyl phosphate 26.97
    4-methyl-2-pentanol 69.96
    propionitrile 58.37
    vinylene carbonate 75.04
    1,1,2-trichlorotrifluoroethane 144.8
    DMS 41.95
    cumene 20.91
    2-octanol 62.51
    2-hexanone 50.41
    octyl acetate 42.16
    limonene 26.49
    1,2-dimethoxyethane 119.4
    ethyl orthosilicate 28.36
    tributyl phosphate 30.77
    diacetone alcohol 124.98
    N,N-dimethylaniline 45.76
    acrylonitrile 70.64
    aniline 41.44
    1,3-propanediol 175.69
    bromobenzene 18.4
    dibromomethane 60.76
    1,1,2,2-tetrachloroethane 101.2
    2-methyl-cyclohexyl acetate 45.88
    tetrabutyl urea 39.03
    diisobutyl methanol 38.28
    2-phenylethanol 57.33
    styrene 14.95
    dioctyl adipate 41.5
    dimethyl sulfate 58.01
    ethyl butyrate 37.24
    methyl lactate 68.08
    butyl lactate 58.8
    diethyl carbonate 26.28
    propanediol butyl ether 128.38
    triethyl orthoformate 32.21
    p-tert-butyltoluene 21.76
    methyl 4-tert-butylbenzoate 86.13
    morpholine 136.58
    tert-butylamine 130.26
    n-dodecanol 32.45
    dimethoxymethane 79.02
    ethylene carbonate 56.95
    cyrene 93.42
    2-ethoxyethyl acetate 55.62
    2-ethylhexyl acetate 37.87
    1,2,4-trichlorobenzene 39.11
    4-methylpyridine 53.08
    dibutyl ether 34.68
    2,6-dimethyl-4-heptanol 38.28
    DEF 78.52
    dimethyl isosorbide 121.97
    tetrachloroethylene 79.29
    eugenol 83.44
    triacetin 64.57
    span 80 101.08
    1,4-butanediol 81.44
    1,1-dichloroethane 63.49
    2-methyl-1-pentanol 83.82
    methyl formate 87.88
    2-methyl-1-butanol 102.97
    n-decane 8.41
    butyronitrile 61.96
    3,7-dimethyl-1-octanol 66.21
    1-chlorooctane 27.26
    1-chlorotetradecane 10.68
    n-nonane 8.32
    undecane 6.23
    tert-butylcyclohexane 13.75
    cyclooctane 4.7
    cyclopentanol 102.25
    tetrahydropyran 69.75
    tert-amyl methyl ether 82.34
    2,5,8-trioxanonane 115.44
    1-hexene 30.54
    2-isopropoxyethanol 98.92
    2,2,2-trifluoroethanol 141.39
    methyl butyrate 53.76

    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