3-Methyl-1,2-butanediol

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  • Identifiers

    CAS number
    50468-22-9

    Molecular formula
    C5H12O2

    SMILES
    CC(C)C(CO)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 60.6%
    Alcoholic 44.1%
    Odorless 37.33%
    Buttery 37.03%
    Ethereal 35.96%
    Fermented 35.91%
    Oily 32.68%
    Solvent 32.07%
    Sweet 31.57%
    Cheesy 25.16%

     

    Flavor
    Fruity 54.85%
    Odorless 47.22%
    Sweet 34.24%
    Buttery 31.26%
    Alcoholic 30.85%
    Onion 30.81%
    Creamy 28.8%
    Fruit 27.44%
    Bitter 26.13%
    Very slight 24.93%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.3

    pKa est.
    7.76 (neutral)

    Molecular weight
    104.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    199°C

    Flash point

    • 95.03 ˚C est.

  • Synonyms

    • 3-Methylbutane-1,2-diol
    • 50468-22-9
    • 3-methyl-1,2-butanediol
    • 1,2-dihydroxy-3-methylbutane
    • SKK32A493R
    • CHEBI:65058
    • DTXSID40871392
    • RefChem:94685
    • GlyTouCan:G64688IG
    • DTXCID70819060
    • G64688IG
    • 256-597-5
    • 1,2-Butanediol,3-methyl-
    • 1,2-Butanediol, 3-methyl-
    • 3-methyl-1,2-dihydroxybutane
    • EINECS 256-597-5
    • Isopropylglykol
    • UNII-SKK32A493R
    • SCHEMBL60554
    • SCHEMBL270400
    • SCHEMBL270478
    • SCHEMBL270838
    • SCHEMBL2380295
    • SCHEMBL2882431
    • SCHEMBL3940610
    • SCHEMBL15740645
    • HJJZIMFAIMUSBW-UHFFFAOYSA-N
    • AKOS021022308
    • (+/-)-3-METHYLBUTANE-1,2-DIOL
    • NS00013783
    • 3-METHYLBUTANE-1,2-DIOL, (+/-)-
    • EN300-269864
    • G90195
    • Q27133612
    • 50468-22-9

  • Applications

    3-Methyl-1,2-butanediol (CAS 50468-22-9) is used as an intermediate in the synthesis of fine chemicals and diol derivatives for pharmaceuticals and cosmetics; as a solvent or co-solvent in industrial formulations, coatings, inks, and adhesives; as a building block for fragrance and flavor compounds in the fragrance and flavor industries; as a humectant and solvent in personal care formulations; and as a diol monomer or crosslinking component in polymer resins for plastics and coatings.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 70.0
    methanol 172.98
    isopropanol 28.0
    water 67.86
    ethyl acetate 9.44
    n-propanol 51.07
    acetone 5.31
    n-butanol 48.48
    acetonitrile 8.33
    DMF 10.92
    toluene 0.86
    isobutanol 35.6
    1,4-dioxane 36.04
    methyl acetate 9.62
    THF 48.31
    2-butanone 8.58
    n-pentanol 19.89
    sec-butanol 32.78
    n-hexane 1.5
    ethylene glycol 107.23
    NMP 57.26
    cyclohexane 2.55
    DMSO 56.26
    n-butyl acetate 16.15
    n-octanol 18.13
    chloroform 11.36
    n-propyl acetate 7.96
    acetic acid 199.1
    dichloromethane 8.91
    cyclohexanone 27.42
    propylene glycol 71.23
    isopropyl acetate 6.08
    DMAc 18.62
    2-ethoxyethanol 55.16
    isopentanol 33.78
    n-heptane 3.6
    ethyl formate 14.18
    1,2-dichloroethane 5.6
    n-hexanol 40.45
    2-methoxyethanol 109.88
    isobutyl acetate 5.69
    tetrachloromethane 6.94
    n-pentyl acetate 12.32
    transcutol 145.42
    n-heptanol 27.56
    ethylbenzene 1.22
    MIBK 6.78
    2-propoxyethanol 68.55
    tert-butanol 39.9
    MTBE 9.73
    2-butoxyethanol 51.04
    propionic acid 71.61
    o-xylene 2.07
    formic acid 262.99
    diethyl ether 7.02
    m-xylene 1.69
    p-xylene 1.95
    chlorobenzene 3.15
    dimethyl carbonate 2.53
    n-octane 1.41
    formamide 136.42
    cyclopentanone 31.3
    2-pentanone 6.82
    anisole 4.64
    cyclopentyl methyl ether 16.1
    gamma-butyrolactone 50.82
    1-methoxy-2-propanol 44.33
    pyridine 9.58
    3-pentanone 5.32
    furfural 50.48
    n-dodecane 1.03
    diethylene glycol 100.14
    diisopropyl ether 3.65
    tert-amyl alcohol 45.25
    acetylacetone 9.6
    n-hexadecane 1.04
    acetophenone 7.47
    methyl propionate 7.3
    isopentyl acetate 16.07
    trichloroethylene 12.35
    n-nonanol 16.13
    cyclohexanol 37.29
    benzyl alcohol 10.12
    2-ethylhexanol 25.21
    isooctanol 23.06
    dipropyl ether 10.25
    1,2-dichlorobenzene 4.86
    ethyl lactate 12.33
    propylene carbonate 27.55
    n-methylformamide 27.78
    2-pentanol 19.51
    n-pentane 1.63
    1-propoxy-2-propanol 46.71
    1-methoxy-2-propyl acetate 17.86
    2-(2-methoxypropoxy) propanol 41.08
    mesitylene 2.08
    ε-caprolactone 35.59
    p-cymene 4.25
    epichlorohydrin 26.66
    1,1,1-trichloroethane 5.33
    2-aminoethanol 125.94
    morpholine-4-carbaldehyde 55.04
    sulfolane 87.14
    2,2,4-trimethylpentane 2.07
    2-methyltetrahydrofuran 33.81
    n-hexyl acetate 16.51
    isooctane 1.5
    2-(2-butoxyethoxy)ethanol 61.23
    sec-butyl acetate 5.58
    tert-butyl acetate 11.09
    decalin 1.66
    glycerin 143.93
    diglyme 75.16
    acrylic acid 71.12
    isopropyl myristate 7.45
    n-butyric acid 66.13
    acetyl acetate 7.97
    di(2-ethylhexyl) phthalate 12.88
    ethyl propionate 6.05
    nitromethane 56.95
    1,2-diethoxyethane 16.41
    benzonitrile 7.32
    trioctyl phosphate 11.41
    1-bromopropane 3.06
    gamma-valerolactone 55.54
    n-decanol 11.8
    triethyl phosphate 10.15
    4-methyl-2-pentanol 14.34
    propionitrile 7.68
    vinylene carbonate 19.69
    1,1,2-trichlorotrifluoroethane 63.85
    DMS 8.83
    cumene 2.24
    2-octanol 13.53
    2-hexanone 6.86
    octyl acetate 10.46
    limonene 7.26
    1,2-dimethoxyethane 29.35
    ethyl orthosilicate 10.29
    tributyl phosphate 11.49
    diacetone alcohol 30.13
    N,N-dimethylaniline 4.95
    acrylonitrile 9.61
    aniline 7.46
    1,3-propanediol 145.41
    bromobenzene 2.08
    dibromomethane 5.94
    1,1,2,2-tetrachloroethane 12.88
    2-methyl-cyclohexyl acetate 16.63
    tetrabutyl urea 13.19
    diisobutyl methanol 13.75
    2-phenylethanol 17.47
    styrene 1.11
    dioctyl adipate 13.26
    dimethyl sulfate 8.21
    ethyl butyrate 13.04
    methyl lactate 14.91
    butyl lactate 20.96
    diethyl carbonate 7.95
    propanediol butyl ether 49.7
    triethyl orthoformate 12.27
    p-tert-butyltoluene 4.58
    methyl 4-tert-butylbenzoate 21.05
    morpholine 47.64
    tert-butylamine 20.69
    n-dodecanol 8.79
    dimethoxymethane 7.89
    ethylene carbonate 16.36
    cyrene 39.28
    2-ethoxyethyl acetate 16.16
    2-ethylhexyl acetate 12.41
    1,2,4-trichlorobenzene 6.82
    4-methylpyridine 5.39
    dibutyl ether 7.85
    2,6-dimethyl-4-heptanol 13.75
    DEF 11.54
    dimethyl isosorbide 59.55
    tetrachloroethylene 17.82
    eugenol 26.27
    triacetin 19.99
    span 80 48.55
    1,4-butanediol 47.64
    1,1-dichloroethane 3.26
    2-methyl-1-pentanol 21.31
    methyl formate 16.5
    2-methyl-1-butanol 38.53
    n-decane 1.55
    butyronitrile 8.8
    3,7-dimethyl-1-octanol 17.95
    1-chlorooctane 4.71
    1-chlorotetradecane 2.25
    n-nonane 1.48
    undecane 1.22
    tert-butylcyclohexane 1.96
    cyclooctane 1.33
    cyclopentanol 51.87
    tetrahydropyran 19.7
    tert-amyl methyl ether 10.99
    2,5,8-trioxanonane 61.08
    1-hexene 2.77
    2-isopropoxyethanol 31.41
    2,2,2-trifluoroethanol 79.25
    methyl butyrate 9.69

    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