2,2-Dimethylbutyric acid

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  • Identifiers

    CAS number
    595-37-9

    Molecular formula
    C6H12O2

    SMILES
    CCC(C)(C)C(=O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 70.83%
    Cheesy 70.78%
    Sour 55.86%
    Pungent 43.9%
    Sweaty 40.57%
    Dairy 37.52%
    Sharp 32.14%
    Creamy 29.24%
    Fatty 28.12%
    Ethereal 27.83%

     

    Flavor
    Fruity 54.16%
    Green 44.68%
    Sweet 40.65%
    Tropical 33.25%
    Pungent 33.22%
    Berry 32.7%
    Cheese 31.0%
    Herbal 26.03%
    Apple 25.98%
    Sharp 25.68%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    7.81 (neutral)

    Molecular weight
    116.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderate

    Boiling point est.
    190°C

    Flash point

    • 75.82 ˚C est.

  • Synonyms

    • 2,2-DIMETHYLBUTYRIC ACID
    • 2,2-Dimethylbutanoic acid
    • 595-37-9
    • Butanoic acid, 2,2-dimethyl-
    • Dimebutic Acid
    • 2,2-dimethyl-butyric acid
    • 2,2-dimethyl-butanoic acid
    • CHEBI:38649
    • 2,2-Dimethyl Butyric Acid
    • 2,2-Dimethyl butanoic acid
    • Butyric acid, 2,2-dimethyl-
    • 2,2-dimethylbutyric-d11 acid
    • 1219804-04-2
    • DTXSID0032811
    • EINECS 209-865-0
    • dimethyl ethyl acetic acid
    • MFCD00004200
    • NSC-16045
    • AY606CN05O
    • alpha,alpha-Dimethylbutyric acid
    • DTXCID8012811
    • alpha,alpha-Dimethylbutanoic acid
    • EC 209-865-0
    • .alpha.,.alpha.-Dimethylbutyric acid
    • NSC 16045
    • .alpha.,.alpha.-Dimethylbutanoic acid
    • NSC-741804
    • Neohexanoic acid
    • UNII-AY606CN05O
    • Acido dimebutico
    • Acide dimebutique
    • ST-20 compound
    • 2,2-dimethylbutyrate
    • Dimebutic acid [INN]
    • 2,2-Dimethylbutanoicacid
    • 2.2-Dimethylbutyric acid
    • Butanoic acid,2-dimethyl-
    • SCHEMBL47533
    • MLS002174247
    • CHEMBL286013
    • 2,2-DMB
    • 2,2-Dimethylbutyric acid, 96%
    • HMS3039B09
    • NSC16045
    • 2,2'-DIMETHYLPROPIONIC ACID
    • Tox21_200740
    • BDBM50566497
    • LMFA01020078
    • AKOS009158866
    • CS-W016597
    • NCGC00090948-01
    • NCGC00090948-02
    • NCGC00258294-01
    • CAS-595-37-9
    • DA-69626
    • DS-14471
    • SMR001261422
    • DB-027513
    • D2429
    • NS00003624
    • EN300-64847
    • BRD-K44963273-001-06-9
    • Q27117928
    • Z995036360
    • InChI=1/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8
    • 209-865-0

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 206.07
    methanol 270.31
    isopropanol 142.69
    water 16.72
    ethyl acetate 84.82
    n-propanol 132.0
    acetone 70.08
    n-butanol 117.42
    acetonitrile 69.23
    DMF 86.41
    toluene 15.21
    isobutanol 105.58
    1,4-dioxane 218.47
    methyl acetate 75.93
    THF 245.27
    2-butanone 69.81
    n-pentanol 98.84
    sec-butanol 131.48
    n-hexane 16.38
    ethylene glycol 74.38
    NMP 159.22
    cyclohexane 8.87
    DMSO 125.39
    n-butyl acetate 74.35
    n-octanol 90.01
    chloroform 130.93
    n-propyl acetate 52.5
    acetic acid 202.86
    dichloromethane 94.78
    cyclohexanone 100.04
    propylene glycol 86.3
    isopropyl acetate 66.72
    DMAc 109.93
    2-ethoxyethanol 162.07
    isopentanol 124.68
    n-heptane 11.07
    ethyl formate 59.44
    1,2-dichloroethane 61.87
    n-hexanol 144.18
    2-methoxyethanol 219.68
    isobutyl acetate 43.08
    tetrachloromethane 47.1
    n-pentyl acetate 72.87
    transcutol 364.63
    n-heptanol 111.14
    ethylbenzene 21.4
    MIBK 73.94
    2-propoxyethanol 195.85
    tert-butanol 230.5
    MTBE 128.45
    2-butoxyethanol 161.13
    propionic acid 127.7
    o-xylene 25.04
    formic acid 170.6
    diethyl ether 78.2
    m-xylene 24.63
    p-xylene 34.71
    chlorobenzene 33.73
    dimethyl carbonate 24.32
    n-octane 7.75
    formamide 173.82
    cyclopentanone 128.59
    2-pentanone 67.05
    anisole 55.47
    cyclopentyl methyl ether 93.99
    gamma-butyrolactone 168.74
    1-methoxy-2-propanol 170.34
    pyridine 62.19
    3-pentanone 45.39
    furfural 136.87
    n-dodecane 6.09
    diethylene glycol 163.93
    diisopropyl ether 45.04
    tert-amyl alcohol 223.58
    acetylacetone 85.98
    n-hexadecane 6.47
    acetophenone 61.22
    methyl propionate 57.89
    isopentyl acetate 86.16
    trichloroethylene 115.89
    n-nonanol 80.62
    cyclohexanol 85.62
    benzyl alcohol 55.69
    2-ethylhexanol 86.37
    isooctanol 95.72
    dipropyl ether 50.34
    1,2-dichlorobenzene 45.77
    ethyl lactate 44.46
    propylene carbonate 101.21
    n-methylformamide 90.17
    2-pentanol 100.56
    n-pentane 11.43
    1-propoxy-2-propanol 129.15
    1-methoxy-2-propyl acetate 93.62
    2-(2-methoxypropoxy) propanol 133.06
    mesitylene 24.45
    ε-caprolactone 122.01
    p-cymene 28.59
    epichlorohydrin 144.81
    1,1,1-trichloroethane 80.52
    2-aminoethanol 139.02
    morpholine-4-carbaldehyde 188.46
    sulfolane 201.74
    2,2,4-trimethylpentane 17.13
    2-methyltetrahydrofuran 174.2
    n-hexyl acetate 110.69
    isooctane 14.81
    2-(2-butoxyethoxy)ethanol 183.89
    sec-butyl acetate 50.57
    tert-butyl acetate 110.01
    decalin 12.95
    glycerin 126.78
    diglyme 240.47
    acrylic acid 101.85
    isopropyl myristate 46.05
    n-butyric acid 148.0
    acetyl acetate 56.78
    di(2-ethylhexyl) phthalate 50.53
    ethyl propionate 44.89
    nitromethane 162.9
    1,2-diethoxyethane 96.91
    benzonitrile 49.27
    trioctyl phosphate 41.51
    1-bromopropane 36.88
    gamma-valerolactone 188.68
    n-decanol 58.4
    triethyl phosphate 36.27
    4-methyl-2-pentanol 89.37
    propionitrile 49.58
    vinylene carbonate 79.6
    1,1,2-trichlorotrifluoroethane 150.6
    DMS 58.92
    cumene 27.48
    2-octanol 77.81
    2-hexanone 64.16
    octyl acetate 59.33
    limonene 38.55
    1,2-dimethoxyethane 168.89
    ethyl orthosilicate 39.6
    tributyl phosphate 43.62
    diacetone alcohol 164.93
    N,N-dimethylaniline 54.6
    acrylonitrile 55.59
    aniline 43.44
    1,3-propanediol 171.28
    bromobenzene 27.34
    dibromomethane 63.98
    1,1,2,2-tetrachloroethane 125.99
    2-methyl-cyclohexyl acetate 74.01
    tetrabutyl urea 51.68
    diisobutyl methanol 59.52
    2-phenylethanol 80.61
    styrene 18.8
    dioctyl adipate 59.9
    dimethyl sulfate 53.78
    ethyl butyrate 54.38
    methyl lactate 53.08
    butyl lactate 74.1
    diethyl carbonate 35.32
    propanediol butyl ether 138.01
    triethyl orthoformate 46.97
    p-tert-butyltoluene 31.42
    methyl 4-tert-butylbenzoate 104.51
    morpholine 228.38
    tert-butylamine 148.65
    n-dodecanol 41.98
    dimethoxymethane 79.43
    ethylene carbonate 64.24
    cyrene 111.38
    2-ethoxyethyl acetate 93.69
    2-ethylhexyl acetate 64.98
    1,2,4-trichlorobenzene 58.97
    4-methylpyridine 59.01
    dibutyl ether 51.43
    2,6-dimethyl-4-heptanol 59.52
    DEF 73.8
    dimethyl isosorbide 189.84
    tetrachloroethylene 106.01
    eugenol 102.01
    triacetin 85.83
    span 80 130.81
    1,4-butanediol 80.22
    1,1-dichloroethane 64.98
    2-methyl-1-pentanol 114.03
    methyl formate 59.3
    2-methyl-1-butanol 109.67
    n-decane 10.41
    butyronitrile 58.73
    3,7-dimethyl-1-octanol 86.06
    1-chlorooctane 36.93
    1-chlorotetradecane 15.05
    n-nonane 9.82
    undecane 7.68
    tert-butylcyclohexane 18.51
    cyclooctane 5.74
    cyclopentanol 112.77
    tetrahydropyran 116.32
    tert-amyl methyl ether 104.07
    2,5,8-trioxanonane 177.74
    1-hexene 36.6
    2-isopropoxyethanol 129.01
    2,2,2-trifluoroethanol 103.13
    methyl butyrate 60.35

    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