(2S)-3,3-Dimethyl-2-butanol

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  • Identifiers

    CAS number
    1517-67-5

    Molecular formula
    C6H14O

    SMILES
    C[C@@H](C(C)(C)C)O

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Camphoreous 61.45%
    Fermented 53.49%
    Ethereal 50.18%
    Mint 43.88%
    Solvent 35.05%
    Earthy 34.29%
    Woody 33.04%
    Alcoholic 33.01%
    Musty 32.37%
    Pungent 30.22%

     

    Flavor
    Green 48.94%
    Fruity 38.13%
    Pungent 38.13%
    Oily 28.88%
    Earthy 26.9%
    Ethereal 23.52%
    Sweet 22.33%
    Floral 21.43%
    Citrus 21.23%
    Camphor 21.15%

     

    Odor impact est.
    Medium

  • Properties

    XLogP3-AA
    1.5

    pKa est.
    9.88 (weak base)

    Molecular weight
    102.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    124°C

    Flash point

    • 33.74 ˚C est.

  • Synonyms

    • (2S)-3,3-Dimethyl-2-butanol
    • DTXSID301309898
    • RefChem:398492
    • DTXCID901739764
    • 1517-67-5
    • (S)-3,3-dimethyl-2-butanol
    • (2S)-3,3-dimethylbutan-2-ol
    • 2-Butanol,3,3-dimethyl-, (2S)-
    • (s)-3,3-dimethyl-butan-2-ol
    • MFCD08702984
    • SCHEMBL10180
    • SCHEMBL9460816
    • DFOXKPDFWGNLJU-YFKPBYRVSA-N
    • AKOS006237164
    • (S)-3 pound not3-Dimethyl-2-butanol
    • AS-77547
    • SY284672
    • DB-405926
    • EN300-89235
    • D93306
    • 1517-67-5

  • Applications

    For (2S)-3,3-Dimethyl-2-butanol (CAS 1517-67-5), practical applications include acting as a chiral building block and intermediate in pharmaceutical and agrochemical synthesis; serving as a precursor for the preparation of chiral esters, amines, or ethers in fine chemicals; acting as a precursor or component for fragrance and flavor ingredients in the fragrance and flavor industry; being used in cosmetics and personal care as a starting material for fragrance-related ingredients or actives in formulation; and functioning as an intermediate in the industrial manufacture of specialty chemicals and materials such as polymers or coatings, with use governed by formulation requirements and regulatory constraints.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 405.62
    methanol 383.85
    isopropanol 392.71
    water 16.09
    ethyl acetate 260.69
    n-propanol 358.51
    acetone 206.59
    n-butanol 349.82
    acetonitrile 227.88
    DMF 224.94
    toluene 79.76
    isobutanol 273.96
    1,4-dioxane 300.42
    methyl acetate 262.12
    THF 408.82
    2-butanone 233.2
    n-pentanol 204.96
    sec-butanol 402.48
    n-hexane 96.92
    ethylene glycol 137.56
    NMP 254.88
    cyclohexane 73.57
    DMSO 156.85
    n-butyl acetate 202.99
    n-octanol 227.65
    chloroform 602.07
    n-propyl acetate 134.95
    acetic acid 370.56
    dichloromethane 325.29
    cyclohexanone 226.85
    propylene glycol 252.52
    isopropyl acetate 175.01
    DMAc 275.05
    2-ethoxyethanol 243.18
    isopentanol 273.56
    n-heptane 109.57
    ethyl formate 153.98
    1,2-dichloroethane 165.59
    n-hexanol 363.66
    2-methoxyethanol 397.04
    isobutyl acetate 99.61
    tetrachloromethane 210.92
    n-pentyl acetate 153.98
    transcutol 552.27
    n-heptanol 252.16
    ethylbenzene 68.75
    MIBK 130.45
    2-propoxyethanol 387.56
    tert-butanol 503.29
    MTBE 309.22
    2-butoxyethanol 313.45
    propionic acid 347.85
    o-xylene 80.45
    formic acid 179.61
    diethyl ether 229.7
    m-xylene 73.56
    p-xylene 103.13
    chlorobenzene 115.02
    dimethyl carbonate 74.03
    n-octane 47.26
    formamide 199.11
    cyclopentanone 283.28
    2-pentanone 171.35
    anisole 132.73
    cyclopentyl methyl ether 216.24
    gamma-butyrolactone 312.55
    1-methoxy-2-propanol 361.95
    pyridine 194.22
    3-pentanone 145.37
    furfural 256.55
    n-dodecane 29.5
    diethylene glycol 259.14
    diisopropyl ether 113.18
    tert-amyl alcohol 490.2
    acetylacetone 163.17
    n-hexadecane 30.75
    acetophenone 114.26
    methyl propionate 188.01
    isopentyl acetate 196.42
    trichloroethylene 313.88
    n-nonanol 197.68
    cyclohexanol 236.23
    benzyl alcohol 118.98
    2-ethylhexanol 240.92
    isooctanol 199.85
    dipropyl ether 210.89
    1,2-dichlorobenzene 120.89
    ethyl lactate 114.8
    propylene carbonate 227.17
    n-methylformamide 204.49
    2-pentanol 292.87
    n-pentane 88.9
    1-propoxy-2-propanol 360.67
    1-methoxy-2-propyl acetate 200.4
    2-(2-methoxypropoxy) propanol 241.87
    mesitylene 60.33
    ε-caprolactone 247.8
    p-cymene 88.16
    epichlorohydrin 257.68
    1,1,1-trichloroethane 303.51
    2-aminoethanol 285.16
    morpholine-4-carbaldehyde 280.65
    sulfolane 273.59
    2,2,4-trimethylpentane 68.66
    2-methyltetrahydrofuran 327.3
    n-hexyl acetate 234.96
    isooctane 50.23
    2-(2-butoxyethoxy)ethanol 318.13
    sec-butyl acetate 122.01
    tert-butyl acetate 204.5
    decalin 52.27
    glycerin 267.52
    diglyme 406.35
    acrylic acid 261.3
    isopropyl myristate 110.49
    n-butyric acid 371.92
    acetyl acetate 168.72
    di(2-ethylhexyl) phthalate 96.07
    ethyl propionate 141.35
    nitromethane 314.78
    1,2-diethoxyethane 192.75
    benzonitrile 125.1
    trioctyl phosphate 86.25
    1-bromopropane 163.0
    gamma-valerolactone 325.79
    n-decanol 147.5
    triethyl phosphate 98.88
    4-methyl-2-pentanol 189.56
    propionitrile 224.61
    vinylene carbonate 179.54
    1,1,2-trichlorotrifluoroethane 317.86
    DMS 119.59
    cumene 69.56
    2-octanol 178.97
    2-hexanone 138.9
    octyl acetate 137.09
    limonene 127.31
    1,2-dimethoxyethane 266.95
    ethyl orthosilicate 106.56
    tributyl phosphate 88.88
    diacetone alcohol 253.26
    N,N-dimethylaniline 110.84
    acrylonitrile 221.83
    aniline 151.95
    1,3-propanediol 315.11
    bromobenzene 102.63
    dibromomethane 252.75
    1,1,2,2-tetrachloroethane 328.62
    2-methyl-cyclohexyl acetate 154.4
    tetrabutyl urea 92.43
    diisobutyl methanol 151.39
    2-phenylethanol 157.47
    styrene 70.77
    dioctyl adipate 125.38
    dimethyl sulfate 102.3
    ethyl butyrate 170.73
    methyl lactate 153.23
    butyl lactate 159.43
    diethyl carbonate 118.47
    propanediol butyl ether 271.06
    triethyl orthoformate 151.04
    p-tert-butyltoluene 97.27
    methyl 4-tert-butylbenzoate 196.55
    morpholine 362.21
    tert-butylamine 386.47
    n-dodecanol 112.47
    dimethoxymethane 157.23
    ethylene carbonate 160.5
    cyrene 167.19
    2-ethoxyethyl acetate 164.01
    2-ethylhexyl acetate 158.2
    1,2,4-trichlorobenzene 147.18
    4-methylpyridine 179.26
    dibutyl ether 169.6
    2,6-dimethyl-4-heptanol 151.39
    DEF 178.64
    dimethyl isosorbide 287.44
    tetrachloroethylene 246.65
    eugenol 179.19
    triacetin 191.18
    span 80 261.82
    1,4-butanediol 130.42
    1,1-dichloroethane 276.54
    2-methyl-1-pentanol 198.16
    methyl formate 137.22
    2-methyl-1-butanol 283.08
    n-decane 52.9
    butyronitrile 227.75
    3,7-dimethyl-1-octanol 207.6
    1-chlorooctane 126.97
    1-chlorotetradecane 54.73
    n-nonane 54.75
    undecane 38.17
    tert-butylcyclohexane 66.83
    cyclooctane 37.93
    cyclopentanol 268.68
    tetrahydropyran 276.7
    tert-amyl methyl ether 259.56
    2,5,8-trioxanonane 277.45
    1-hexene 158.63
    2-isopropoxyethanol 205.98
    2,2,2-trifluoroethanol 199.38
    methyl butyrate 162.09

    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