2,2-Dimethylpentanoic acid

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  • Identifiers

    CAS number
    1185-39-3

    Molecular formula
    C7H14O2

    SMILES
    CCCC(C)(C)C(=O)O

    Safety labels

    Corrosive
    Corrosive

  • Odor profile

    Fragrance
    Cheesy 70.01%
    Sour 58.5%
    Fruity 52.52%
    Sweaty 41.14%
    Fatty 40.09%
    Pungent 37.83%
    Dairy 35.75%
    Creamy 32.03%
    Herbal 28.75%
    Oily 25.77%

     

    Flavor
    Fruity 45.53%
    Green 44.2%
    Cheese 32.77%
    Tropical 32.75%
    Berry 29.62%
    Pungent 28.94%
    Sweet 28.79%
    Herbal 24.44%
    Oily 23.95%
    Woody 23.19%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    8.35 (weak base)

    Molecular weight
    130.18 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    208°C

    Flash point

    • 83.57 ˚C est.

  • Synonyms

    • 2,2-Dimethylpentanoic acid
    • 1185-39-3
    • 2,2-DIMETHYLVALERIC ACID
    • Pentanoic acid, 2,2-dimethyl-
    • Valeric acid, 2,2-dimethyl-
    • alpha,alpha-Dimethylvaleric acid
    • NSC-61983
    • 95233IS466
    • DTXSID70152141
    • RefChem:441487
    • DTXCID5074632
    • 214-682-4
    • MFCD00021686
    • alpha,alpha-dimethyl valeric acid
    • .alpha.,.alpha.-Dimethylvaleric acid
    • 2,2-dimethyl pentanoic acid
    • 2,2-dimethyl-pentanoic acid
    • 2,2-Dimethylpentanoic Acid, Pract.
    • EINECS 214-682-4
    • NSC 61983
    • BRN 1747703
    • UNII-95233IS466
    • 2,2-Dimethylpentanoicacid
    • Valeric acid,2-dimethyl-
    • 2,2-dimethyl valeric acid
    • Pentanoic acid,2-dimethyl-
    • 2,2-dimethyl-n-valeric acid
    • SCHEMBL127297
    • SCHEMBL276239
    • SCHEMBL277329
    • 2,2,-dimethyl-pentanoic acid
    • orb3023350
    • CHEMBL4871957
    • SCHEMBL25387221
    • CHEBI:180000
    • 2,2-Dimethylvaleric Acid, Pract.
    • NSC61983
    • LMFA01020085
    • SBB007765
    • AKOS009156424
    • FD30067
    • 2,2-Dimethylvaleric acid, >=97.0%
    • LS-13333
    • SY004294
    • CS-0205424
    • D2320
    • NS00023818
    • ST45029023
    • D90044
    • EN300-265881
    • F215701
    • Q27271724
    • F8883-9292
    • InChI=1/C7H14O2/c1-4-5-7(2,3)6(8)9/h4-5H2,1-3H3,(H,8,9
    • 1185-39-3

  • Applications

    2,2-Dimethylpentanoic acid, CAS 1185-39-3, is an aliphatic branched carboxylic acid primarily used as a chemical synthesis intermediate. Real-world applications include: serving as a precursor to esters for fragrance and cosmetic ingredients; acting as a building block in polymer and plastic synthesis, particularly polyesters for coatings and adhesives; functioning as a precursor to pharmaceutical compounds and related intermediates; and being used in formulated cleaning products or industrial cleaners, depending on regulatory and formulation constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 525.12
    methanol 686.61
    isopropanol 512.12
    water 10.64
    ethyl acetate 182.34
    n-propanol 408.99
    acetone 214.49
    n-butanol 344.13
    acetonitrile 182.83
    DMF 258.87
    toluene 72.86
    isobutanol 327.35
    1,4-dioxane 553.67
    methyl acetate 194.57
    THF 634.36
    2-butanone 211.95
    n-pentanol 288.91
    sec-butanol 433.53
    n-hexane 81.76
    ethylene glycol 188.68
    NMP 314.77
    cyclohexane 42.01
    DMSO 269.84
    n-butyl acetate 250.32
    n-octanol 277.72
    chloroform 383.92
    n-propyl acetate 136.5
    acetic acid 265.92
    dichloromethane 243.73
    cyclohexanone 279.08
    propylene glycol 246.29
    isopropyl acetate 161.32
    DMAc 241.36
    2-ethoxyethanol 370.82
    isopentanol 346.83
    n-heptane 44.85
    ethyl formate 135.11
    1,2-dichloroethane 178.03
    n-hexanol 528.99
    2-methoxyethanol 482.78
    isobutyl acetate 121.0
    tetrachloromethane 122.94
    n-pentyl acetate 183.6
    transcutol 678.3
    n-heptanol 296.06
    ethylbenzene 84.67
    MIBK 193.41
    2-propoxyethanol 619.56
    tert-butanol 734.74
    MTBE 459.03
    2-butoxyethanol 378.31
    propionic acid 260.77
    o-xylene 87.91
    formic acid 181.22
    diethyl ether 239.72
    m-xylene 95.94
    p-xylene 114.56
    chlorobenzene 117.01
    dimethyl carbonate 55.3
    n-octane 28.02
    formamide 152.32
    cyclopentanone 339.12
    2-pentanone 183.02
    anisole 170.3
    cyclopentyl methyl ether 278.94
    gamma-butyrolactone 365.52
    1-methoxy-2-propanol 428.11
    pyridine 157.69
    3-pentanone 126.91
    furfural 291.21
    n-dodecane 23.83
    diethylene glycol 425.92
    diisopropyl ether 134.36
    tert-amyl alcohol 615.99
    acetylacetone 192.65
    n-hexadecane 25.42
    acetophenone 145.95
    methyl propionate 138.11
    isopentyl acetate 275.45
    trichloroethylene 320.06
    n-nonanol 228.92
    cyclohexanol 266.12
    benzyl alcohol 149.84
    2-ethylhexanol 288.67
    isooctanol 251.08
    dipropyl ether 184.46
    1,2-dichlorobenzene 137.39
    ethyl lactate 108.76
    propylene carbonate 222.54
    n-methylformamide 190.64
    2-pentanol 309.65
    n-pentane 51.48
    1-propoxy-2-propanol 425.16
    1-methoxy-2-propyl acetate 244.59
    2-(2-methoxypropoxy) propanol 267.18
    mesitylene 83.5
    ε-caprolactone 278.77
    p-cymene 90.32
    epichlorohydrin 364.07
    1,1,1-trichloroethane 241.1
    2-aminoethanol 347.76
    morpholine-4-carbaldehyde 373.13
    sulfolane 430.99
    2,2,4-trimethylpentane 56.12
    2-methyltetrahydrofuran 456.74
    n-hexyl acetate 291.92
    isooctane 52.89
    2-(2-butoxyethoxy)ethanol 396.23
    sec-butyl acetate 132.27
    tert-butyl acetate 265.45
    decalin 44.53
    glycerin 278.68
    diglyme 497.41
    acrylic acid 187.31
    isopropyl myristate 124.48
    n-butyric acid 302.21
    acetyl acetate 105.95
    di(2-ethylhexyl) phthalate 119.14
    ethyl propionate 123.48
    nitromethane 244.76
    1,2-diethoxyethane 236.39
    benzonitrile 150.59
    trioctyl phosphate 110.4
    1-bromopropane 146.65
    gamma-valerolactone 411.42
    n-decanol 171.54
    triethyl phosphate 84.12
    4-methyl-2-pentanol 254.33
    propionitrile 189.17
    vinylene carbonate 179.58
    1,1,2-trichlorotrifluoroethane 289.25
    DMS 130.49
    cumene 89.0
    2-octanol 215.91
    2-hexanone 178.45
    octyl acetate 162.79
    limonene 129.22
    1,2-dimethoxyethane 415.64
    ethyl orthosilicate 93.53
    tributyl phosphate 104.64
    diacetone alcohol 349.54
    N,N-dimethylaniline 148.84
    acrylonitrile 179.29
    aniline 121.26
    1,3-propanediol 386.73
    bromobenzene 104.31
    dibromomethane 186.83
    1,1,2,2-tetrachloroethane 340.25
    2-methyl-cyclohexyl acetate 175.66
    tetrabutyl urea 125.0
    diisobutyl methanol 183.65
    2-phenylethanol 241.36
    styrene 77.58
    dioctyl adipate 137.17
    dimethyl sulfate 107.34
    ethyl butyrate 154.52
    methyl lactate 123.26
    butyl lactate 167.33
    diethyl carbonate 87.75
    propanediol butyl ether 329.82
    triethyl orthoformate 118.32
    p-tert-butyltoluene 101.11
    methyl 4-tert-butylbenzoate 221.95
    morpholine 524.91
    tert-butylamine 508.27
    n-dodecanol 130.41
    dimethoxymethane 208.72
    ethylene carbonate 148.44
    cyrene 213.92
    2-ethoxyethyl acetate 197.8
    2-ethylhexyl acetate 203.8
    1,2,4-trichlorobenzene 159.01
    4-methylpyridine 181.93
    dibutyl ether 147.67
    2,6-dimethyl-4-heptanol 183.65
    DEF 181.98
    dimethyl isosorbide 365.28
    tetrachloroethylene 250.58
    eugenol 226.46
    triacetin 165.95
    span 80 269.68
    1,4-butanediol 222.67
    1,1-dichloroethane 232.18
    2-methyl-1-pentanol 305.49
    methyl formate 134.0
    2-methyl-1-butanol 308.79
    n-decane 39.57
    butyronitrile 206.51
    3,7-dimethyl-1-octanol 256.18
    1-chlorooctane 128.82
    1-chlorotetradecane 55.66
    n-nonane 39.4
    undecane 29.47
    tert-butylcyclohexane 65.86
    cyclooctane 22.25
    cyclopentanol 332.69
    tetrahydropyran 367.14
    tert-amyl methyl ether 321.16
    2,5,8-trioxanonane 358.76
    1-hexene 178.16
    2-isopropoxyethanol 313.94
    2,2,2-trifluoroethanol 123.76
    methyl butyrate 154.25

    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