Methyl 3-hydroxy-3-methylbutanoate

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    6149-45-7

    Molecular formula
    C6H12O3

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

    Safety labels

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1642.0

  • Odor profile

    Fruity 94.96%
    Fresh 52.06%
    Apple 45.34%
    Ethereal 43.92%
    Sweet 42.65%
    Green 41.88%
    Grape 34.44%
    Winey 33.71%
    Banana 33.68%
    Tropical 32.43%

    Scent© AI

  • Properties

    XLogP3-AA
    0.0

    Molecular weight
    132.16 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    171°C

    Flash point est.
    65.57 ˚C

  • Synonyms

    • Methyl 3-hydroxy-3-methylbutanoate
    • 6149-45-7
    • 3-Hydroxy-3-methylbutanoic acid methyl ester
    • methyl 3-hydroxy-3-methylbutyrate
    • Butyric acid, 3-hydroxy-3-methyl-, methyl ester
    • Butanoic acid, 3-hydroxy-3-methyl-, methyl ester
    • DTXSID10334808
    • Methyl 3-methyl 3-hydroxybutanoate
    • (CH3)2C(OH)CH2C(O)OCH3
    • .beta.-Hydroxyisovaleric acid, methyl ester
    • methyl beta-hydroxyisovalerate
    • SCHEMBL585604
    • DTXCID20285897
    • GAA14945
    • MFCD29054934
    • AKOS033848808
    • beta-Hydroxyisovaleric acid, methyl ester
    • AS-66159
    • DB-130111
    • CS-0187490
    • 3-hydroxy-3-methyl-butyric acid methyl ester
    • C75882
    • EN300-250398
    • Z2242043764
    • 837-668-5

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 240.79
    methanol 530.39
    isopropanol 262.0
    water 125.46
    ethyl acetate 107.78
    n-propanol 215.78
    acetone 240.82
    n-butanol 157.31
    acetonitrile 134.7
    DMF 672.7
    toluene 29.23
    isobutanol 170.61
    1,4-dioxane 200.95
    methyl acetate 161.75
    THF 342.44
    2-butanone 149.59
    n-pentanol 93.45
    sec-butanol 219.2
    n-hexane 18.12
    ethylene glycol 292.46
    NMP 455.38
    cyclohexane 14.92
    DMSO 279.76
    n-butyl acetate 57.33
    n-octanol 107.63
    chloroform 197.64
    n-propyl acetate 61.43
    acetic acid 386.94
    dichloromethane 123.69
    cyclohexanone 168.06
    propylene glycol 445.41
    isopropyl acetate 74.34
    DMAc 548.38
    2-ethoxyethanol 169.4
    isopentanol 113.63
    n-heptane 13.56
    ethyl formate 108.59
    1,2-dichloroethane 67.76
    n-hexanol 149.95
    2-methoxyethanol 422.48
    isobutyl acetate 45.63
    tetrachloromethane 35.26
    n-pentyl acetate 47.16
    transcutol 251.91
    n-heptanol 80.12
    ethylbenzene 26.55
    MIBK 86.69
    2-propoxyethanol 262.6
    tert-butanol 349.26
    MTBE 130.87
    2-butoxyethanol 126.52
    propionic acid 273.67
    o-xylene 38.13
    formic acid 276.76
    diethyl ether 82.25
    m-xylene 37.43
    p-xylene 37.95
    chlorobenzene 40.84
    dimethyl carbonate 99.25
    n-octane 7.25
    formamide 157.23
    cyclopentanone 234.28
    2-pentanone 118.03
    anisole 77.6
    cyclopentyl methyl ether 137.13
    gamma-butyrolactone 274.07
    1-methoxy-2-propanol 394.22
    pyridine 82.49
    3-pentanone 95.34
    furfural 227.89
    n-dodecane 8.0
    diethylene glycol 288.27
    diisopropyl ether 34.12
    tert-amyl alcohol 258.22
    acetylacetone 147.56
    n-hexadecane 8.3
    acetophenone 89.22
    methyl propionate 146.83
    isopentyl acetate 56.48
    trichloroethylene 149.88
    n-nonanol 87.79
    cyclohexanol 157.29
    benzyl alcohol 86.69
    2-ethylhexanol 75.56
    isooctanol 62.84
    dipropyl ether 53.3
    1,2-dichlorobenzene 50.53
    ethyl lactate 107.31
    propylene carbonate 170.52
    n-methylformamide 283.88
    2-pentanol 127.48
    n-pentane 18.86
    1-propoxy-2-propanol 179.01
    1-methoxy-2-propyl acetate 102.27
    2-(2-methoxypropoxy) propanol 161.88
    mesitylene 29.62
    ε-caprolactone 162.35
    p-cymene 28.32
    epichlorohydrin 190.97
    1,1,1-trichloroethane 89.83
    2-aminoethanol 345.87
    morpholine-4-carbaldehyde 375.02
    sulfolane 327.61
    2,2,4-trimethylpentane 14.57
    2-methyltetrahydrofuran 182.56
    n-hexyl acetate 103.06
    isooctane 11.61
    2-(2-butoxyethoxy)ethanol 173.55
    sec-butyl acetate 48.31
    tert-butyl acetate 93.37
    decalin 12.68
    glycerin 567.7
    diglyme 211.37
    acrylic acid 261.05
    isopropyl myristate 43.15
    n-butyric acid 203.83
    acetyl acetate 83.34
    di(2-ethylhexyl) phthalate 55.42
    ethyl propionate 78.52
    nitromethane 361.1
    1,2-diethoxyethane 50.27
    benzonitrile 73.95
    trioctyl phosphate 46.45
    1-bromopropane 45.65
    gamma-valerolactone 304.22
    n-decanol 66.78
    triethyl phosphate 43.02
    4-methyl-2-pentanol 85.41
    propionitrile 117.79
    vinylene carbonate 145.58
    1,1,2-trichlorotrifluoroethane 317.15
    DMS 86.89
    cumene 28.52
    2-octanol 63.98
    2-hexanone 71.95
    octyl acetate 61.13
    limonene 39.14
    1,2-dimethoxyethane 207.02
    ethyl orthosilicate 39.5
    tributyl phosphate 48.72
    diacetone alcohol 197.02
    N,N-dimethylaniline 80.33
    acrylonitrile 149.47
    aniline 74.91
    1,3-propanediol 267.5
    bromobenzene 29.49
    dibromomethane 77.59
    1,1,2,2-tetrachloroethane 159.29
    2-methyl-cyclohexyl acetate 60.89
    tetrabutyl urea 71.63
    diisobutyl methanol 46.82
    2-phenylethanol 96.72
    styrene 27.16
    dioctyl adipate 63.1
    dimethyl sulfate 176.63
    ethyl butyrate 52.29
    methyl lactate 205.92
    butyl lactate 78.84
    diethyl carbonate 42.24
    propanediol butyl ether 200.69
    triethyl orthoformate 44.06
    p-tert-butyltoluene 32.03
    methyl 4-tert-butylbenzoate 117.77
    morpholine 243.62
    tert-butylamine 181.65
    n-dodecanol 51.71
    dimethoxymethane 248.65
    ethylene carbonate 108.79
    cyrene 180.45
    2-ethoxyethyl acetate 58.36
    2-ethylhexyl acetate 44.07
    1,2,4-trichlorobenzene 68.53
    4-methylpyridine 104.38
    dibutyl ether 45.04
    2,6-dimethyl-4-heptanol 46.82
    DEF 163.52
    dimethyl isosorbide 195.26
    tetrachloroethylene 94.05
    eugenol 128.02
    triacetin 110.27
    span 80 158.84
    1,4-butanediol 125.93
    1,1-dichloroethane 101.31
    2-methyl-1-pentanol 77.89
    methyl formate 224.43
    2-methyl-1-butanol 126.98
    n-decane 12.67
    butyronitrile 90.49
    3,7-dimethyl-1-octanol 89.28
    1-chlorooctane 39.43
    1-chlorotetradecane 17.99
    n-nonane 12.31
    undecane 9.77
    tert-butylcyclohexane 16.93
    cyclooctane 7.41
    cyclopentanol 207.55
    tetrahydropyran 144.0
    tert-amyl methyl ether 114.0
    2,5,8-trioxanonane 185.73
    1-hexene 39.98
    2-isopropoxyethanol 118.06
    2,2,2-trifluoroethanol 183.52
    methyl butyrate 96.79

    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

Botanical

Name CAS Botanical Proportion
Pineapple pulp Ananas comosus (L.) Merr., fam. Bromeliaceae 0.1%
Soursop, fruit Annona muricata L., fam. Annonaceae 0.05%