Isopentyldiol

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  • Identifiers

    CAS number
    2568-33-4

    Molecular formula
    C5H12O2

    SMILES
    CC(C)(CCO)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Alcoholic 58.33%
    Fermented 51.0%
    Ethereal 43.9%
    Solvent 43.45%
    Fruity 40.83%
    Odorless 40.55%
    Sweet 33.06%
    Oily 32.89%
    Camphoreous 32.42%
    Mint 31.45%

     

    Flavor
    Bitter 43.08%
    Sweet 42.27%
    Herbal 34.17%
    Pungent 33.54%
    Oily 33.52%
    Alcoholic 30.72%
    Green 30.14%
    Fruity 29.34%
    Fusel 28.02%
    Mild 25.75%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    -0.2

    pKa est.
    9.13 (weak base)

    Molecular weight
    104.15 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    204°C

    Flash point

    • 88.99 ˚C est.

  • Synonyms

    • 3-Methyl-1,3-butanediol
    • 3-methylbutane-1,3-diol
    • 2568-33-4
    • Isopentyldiol
    • 1,3-Butanediol, 3-methyl-
    • isoprene glycol
    • ISOPENTYL DIOL
    • 3-hydroxy-3-methylbutanol
    • 19NOL5474Q
    • 3-methyl-1,3-butandiol
    • NSC-62084
    • DTXSID7075395
    • XPFCZYUVICHKDS-UHFFFAOYSA-
    • NSC 62084
    • RefChem:792050
    • ISOPENTYLDIOL [INCI]
    • DTXCID1037357
    • 459-270-7
    • 607-773-9
    • InChI=1/C5H12O2/c1-5(2,7)3-4-6/h6-7H,3-4H2,1-2H3
    • 2,4-dihydroxy-2-methylbutane
    • 2-Methyl-2,4-butanediol
    • MFCD00059655
    • 3-methyl-butane-1,3-diol
    • UNII-19NOL5474Q
    • NSC62084
    • 3-methylbutan-1,3-diol
    • 3-Methyl-1,3-butantediol
    • 2-methyl-butane-2,4-diol
    • 3-methyl-1,3-butane diol
    • SCHEMBL45262
    • SCHEMBL2380330
    • SCHEMBL2801833
    • SCHEMBL3387540
    • SCHEMBL4280182
    • SCHEMBL21487569
    • SCHEMBL21596506
    • AKOS015841433
    • CS-W016637
    • DS-11323
    • SY052398
    • M0818
    • NS00002870
    • EN300-94631
    • 3-Methyl-1,3-butanediol, >=97.0% (GC)
    • E78167
    • F099109
    • Q27252123
    • F0001-2530
    • 2568-33-4

  • Applications

    Isopentyldiol is primarily used as a chemical intermediate and solvent in industrial manufacturing. It serves as a building block for the synthesis of polyesters and polyurethanes and can be a precursor for plasticizers. In coatings, inks, adhesives, and cleaning formulations, it acts as a processing aid and co-solvent to improve resin solvency and formulation stability. In cosmetics and personal care, it may function as a solvent and humectant, helping to dissolve actives and retain moisture. The compound is also encountered in specialty formulations as an intermediate or solvent and, when allowed by regulations, may be used as a carrier solvent in fragrance or flavor-related applications. Subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 992.81
    methanol 1585.68
    isopropanol 673.6
    water 659.91
    ethyl acetate 107.67
    n-propanol 673.59
    acetone 233.58
    n-butanol 505.72
    acetonitrile 165.13
    DMF 465.65
    toluene 14.42
    isobutanol 384.85
    1,4-dioxane 349.54
    methyl acetate 148.64
    THF 457.22
    2-butanone 166.27
    n-pentanol 226.89
    sec-butanol 462.9
    n-hexane 31.7
    ethylene glycol 825.89
    NMP 348.65
    cyclohexane 28.17
    DMSO 265.57
    n-butyl acetate 67.65
    n-octanol 162.71
    chloroform 109.62
    n-propyl acetate 63.77
    acetic acid 1007.12
    dichloromethane 63.4
    cyclohexanone 177.04
    propylene glycol 897.92
    isopropyl acetate 63.6
    DMAc 351.05
    2-ethoxyethanol 383.76
    isopentanol 251.02
    n-heptane 35.02
    ethyl formate 116.54
    1,2-dichloroethane 41.97
    n-hexanol 312.67
    2-methoxyethanol 823.56
    isobutyl acetate 44.74
    tetrachloromethane 45.56
    n-pentyl acetate 61.2
    transcutol 565.27
    n-heptanol 164.05
    ethylbenzene 10.49
    MIBK 67.29
    2-propoxyethanol 466.98
    tert-butanol 549.72
    MTBE 151.33
    2-butoxyethanol 271.22
    propionic acid 532.15
    o-xylene 20.89
    formic acid 991.44
    diethyl ether 145.94
    m-xylene 19.83
    p-xylene 16.33
    chlorobenzene 20.88
    dimethyl carbonate 52.42
    n-octane 11.66
    formamide 520.12
    cyclopentanone 218.27
    2-pentanone 117.14
    anisole 46.68
    cyclopentyl methyl ether 159.09
    gamma-butyrolactone 247.8
    1-methoxy-2-propanol 523.98
    pyridine 80.55
    3-pentanone 95.91
    furfural 177.97
    n-dodecane 9.01
    diethylene glycol 519.67
    diisopropyl ether 44.83
    tert-amyl alcohol 384.71
    acetylacetone 91.02
    n-hexadecane 8.88
    acetophenone 46.66
    methyl propionate 124.23
    isopentyl acetate 55.45
    trichloroethylene 68.66
    n-nonanol 136.24
    cyclohexanol 278.68
    benzyl alcohol 73.45
    2-ethylhexanol 117.29
    isooctanol 106.02
    dipropyl ether 99.88
    1,2-dichlorobenzene 21.88
    ethyl lactate 86.68
    propylene carbonate 122.88
    n-methylformamide 368.97
    2-pentanol 268.26
    n-pentane 40.22
    1-propoxy-2-propanol 289.54
    1-methoxy-2-propyl acetate 87.91
    2-(2-methoxypropoxy) propanol 187.0
    mesitylene 17.51
    ε-caprolactone 166.7
    p-cymene 20.04
    epichlorohydrin 148.0
    1,1,1-trichloroethane 49.24
    2-aminoethanol 1034.57
    morpholine-4-carbaldehyde 371.04
    sulfolane 234.76
    2,2,4-trimethylpentane 19.88
    2-methyltetrahydrofuran 245.11
    n-hexyl acetate 107.23
    isooctane 13.93
    2-(2-butoxyethoxy)ethanol 268.94
    sec-butyl acetate 42.17
    tert-butyl acetate 75.92
    decalin 10.85
    glycerin 1081.63
    diglyme 323.22
    acrylic acid 442.29
    isopropyl myristate 42.54
    n-butyric acid 368.34
    acetyl acetate 64.63
    di(2-ethylhexyl) phthalate 52.09
    ethyl propionate 61.54
    nitromethane 418.81
    1,2-diethoxyethane 96.24
    benzonitrile 44.29
    trioctyl phosphate 44.06
    1-bromopropane 37.8
    gamma-valerolactone 299.04
    n-decanol 94.55
    triethyl phosphate 36.44
    4-methyl-2-pentanol 119.18
    propionitrile 142.58
    vinylene carbonate 97.4
    1,1,2-trichlorotrifluoroethane 266.85
    DMS 57.21
    cumene 13.78
    2-octanol 94.14
    2-hexanone 76.75
    octyl acetate 65.52
    limonene 35.77
    1,2-dimethoxyethane 288.12
    ethyl orthosilicate 38.79
    tributyl phosphate 46.66
    diacetone alcohol 168.24
    N,N-dimethylaniline 41.99
    acrylonitrile 142.9
    aniline 75.69
    1,3-propanediol 818.76
    bromobenzene 11.35
    dibromomethane 46.16
    1,1,2,2-tetrachloroethane 77.43
    2-methyl-cyclohexyl acetate 59.87
    tetrabutyl urea 61.05
    diisobutyl methanol 57.13
    2-phenylethanol 85.02
    styrene 10.54
    dioctyl adipate 63.18
    dimethyl sulfate 73.27
    ethyl butyrate 55.44
    methyl lactate 157.07
    butyl lactate 88.49
    diethyl carbonate 35.73
    propanediol butyl ether 273.49
    triethyl orthoformate 50.25
    p-tert-butyltoluene 22.93
    methyl 4-tert-butylbenzoate 90.93
    morpholine 463.46
    tert-butylamine 334.89
    n-dodecanol 69.05
    dimethoxymethane 207.05
    ethylene carbonate 88.93
    cyrene 140.4
    2-ethoxyethyl acetate 74.72
    2-ethylhexyl acetate 44.09
    1,2,4-trichlorobenzene 31.53
    4-methylpyridine 64.65
    dibutyl ether 64.48
    2,6-dimethyl-4-heptanol 57.13
    DEF 150.82
    dimethyl isosorbide 182.43
    tetrachloroethylene 74.72
    eugenol 109.57
    triacetin 96.51
    span 80 209.9
    1,4-butanediol 336.49
    1,1-dichloroethane 52.99
    2-methyl-1-pentanol 139.4
    methyl formate 212.58
    2-methyl-1-butanol 285.69
    n-decane 15.98
    butyronitrile 116.64
    3,7-dimethyl-1-octanol 104.63
    1-chlorooctane 40.09
    1-chlorotetradecane 17.16
    n-nonane 15.68
    undecane 11.32
    tert-butylcyclohexane 15.52
    cyclooctane 11.35
    cyclopentanol 383.96
    tetrahydropyran 247.22
    tert-amyl methyl ether 125.1
    2,5,8-trioxanonane 249.58
    1-hexene 51.93
    2-isopropoxyethanol 219.81
    2,2,2-trifluoroethanol 394.91
    methyl butyrate 78.83

    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