3-Methyl-1,5-pentanediol

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  • Identifiers

    CAS number
    4457-71-0

    Molecular formula
    C6H14O2

    SMILES
    CC(CCO)CCO

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Alcoholic 55.76%
    Fruity 51.42%
    Fermented 39.93%
    Ethereal 39.47%
    Oily 38.56%
    Odorless 37.46%
    Sweet 32.59%
    Solvent 32.37%
    Pungent 30.35%
    Green 25.65%

     

    Flavor
    Bitter 49.92%
    Alcoholic 44.18%
    Sweet 43.1%
    Fusel 38.39%
    Fruity 35.56%
    Green 35.08%
    Oil 33.98%
    Odorless 31.99%
    Musty 31.8%
    Fruit 31.75%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.3

    pKa est.
    8.33 (weak base)

    Molecular weight
    118.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    246°C

    Flash point

    • 112.67 ˚C est.

  • Synonyms

    • 3-Methyl-1,5-pentanediol
    • 4457-71-0
    • 1,5-Pentanediol, 3-methyl-
    • 1,5-Dihydroxy-3-methylpentane
    • NSC 6496
    • EINECS 224-709-1
    • UNII-88495M4HNS
    • BRN 1697331
    • AI3-28481
    • DIOL MPD
    • 88495M4HNS
    • NSC-6496
    • DTXSID1063483
    • EC 224-709-1
    • 4-01-00-02571 (Beilstein Handbook Reference)
    • METHYL-1,5-PENTANEDIOL, 3-
    • RefChem:94691
    • DTXCID9040342
    • 224-709-1
    • SXFJDZNJHVPHPH-UHFFFAOYSA-N
    • 3-METHYLPENTANE-1,5-DIOL
    • MFCD00039547
    • 3-methyl-1.5-pentanediol
    • 3-methyl-pentane-1,5-diol
    • NSC6496
    • 3-methyl-1,5-pentane diol
    • 3-methylpentane- 1,5-diol
    • SCHEMBL28762
    • SCHEMBL732006
    • SCHEMBL3136794
    • SCHEMBL6434218
    • WLN: Q2Y1&2Q
    • SCHEMBL11581183
    • SCHEMBL15766287
    • AKOS015951421
    • LS-13219
    • DB-051233
    • CS-0188324
    • M0710
    • NS00003294
    • EN300-85249
    • 3-Methyl-1,5-pentanediol, >=98.0% (GC)
    • F71199
    • F626914
    • Q27269887
    • 3-Methyl-1,5-pentanediol 100 microg/mL in Acetonitrile
    • 4457-71-0

  • Applications

    3-Methyl-1,5-pentanediol (CAS 4457-71-0) is primarily used as a diol monomer/intermediate in the synthesis of specialty polymers, including polyurethanes and polyesters, where it contributes to flexibility and hydrolytic stability. It also serves as a reactive solvent and processing aid, and can function as a co-monomer in coatings, inks, and adhesive formulations. In cosmetic and personal-care applications, it may act as a solvent and humectant, helping to dissolve ingredients and retain moisture. It is additionally used as an intermediate in the production of specialty plasticizers and other industrial formulations. Use is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 260.98
    methanol 381.55
    isopropanol 176.25
    water 13.1
    ethyl acetate 40.52
    n-propanol 215.57
    acetone 54.82
    n-butanol 187.92
    acetonitrile 41.62
    DMF 133.55
    toluene 4.71
    isobutanol 123.27
    1,4-dioxane 186.69
    methyl acetate 39.52
    THF 288.22
    2-butanone 39.16
    n-pentanol 72.96
    sec-butanol 117.4
    n-hexane 5.21
    ethylene glycol 185.38
    NMP 247.64
    cyclohexane 12.63
    DMSO 305.3
    n-butyl acetate 55.87
    n-octanol 50.96
    chloroform 78.06
    n-propyl acetate 31.58
    acetic acid 319.43
    dichloromethane 73.45
    cyclohexanone 141.21
    propylene glycol 196.55
    isopropyl acetate 22.5
    DMAc 67.63
    2-ethoxyethanol 112.71
    isopentanol 99.58
    n-heptane 15.5
    ethyl formate 54.21
    1,2-dichloroethane 44.21
    n-hexanol 138.21
    2-methoxyethanol 275.4
    isobutyl acetate 21.95
    tetrachloromethane 22.94
    n-pentyl acetate 37.25
    transcutol 250.22
    n-heptanol 66.82
    ethylbenzene 4.64
    MIBK 21.41
    2-propoxyethanol 179.12
    tert-butanol 156.55
    MTBE 33.4
    2-butoxyethanol 107.47
    propionic acid 204.05
    o-xylene 7.55
    formic acid 182.27
    diethyl ether 32.5
    m-xylene 6.67
    p-xylene 6.69
    chlorobenzene 18.99
    dimethyl carbonate 13.94
    n-octane 4.27
    formamide 125.2
    cyclopentanone 176.6
    2-pentanone 33.74
    anisole 16.85
    cyclopentyl methyl ether 73.71
    gamma-butyrolactone 254.28
    1-methoxy-2-propanol 170.77
    pyridine 56.4
    3-pentanone 23.05
    furfural 178.86
    n-dodecane 3.54
    diethylene glycol 188.2
    diisopropyl ether 10.32
    tert-amyl alcohol 98.47
    acetylacetone 39.08
    n-hexadecane 3.79
    acetophenone 24.25
    methyl propionate 37.3
    isopentyl acetate 45.75
    trichloroethylene 77.65
    n-nonanol 44.43
    cyclohexanol 140.03
    benzyl alcohol 32.29
    2-ethylhexanol 66.87
    isooctanol 47.99
    dipropyl ether 46.66
    1,2-dichlorobenzene 23.46
    ethyl lactate 36.87
    propylene carbonate 123.95
    n-methylformamide 125.9
    2-pentanol 75.3
    n-pentane 7.17
    1-propoxy-2-propanol 132.46
    1-methoxy-2-propyl acetate 55.3
    2-(2-methoxypropoxy) propanol 74.64
    mesitylene 6.85
    ε-caprolactone 130.55
    p-cymene 14.05
    epichlorohydrin 141.34
    1,1,1-trichloroethane 31.87
    2-aminoethanol 265.72
    morpholine-4-carbaldehyde 195.69
    sulfolane 359.59
    2,2,4-trimethylpentane 4.84
    2-methyltetrahydrofuran 148.76
    n-hexyl acetate 52.92
    isooctane 3.79
    2-(2-butoxyethoxy)ethanol 118.25
    sec-butyl acetate 17.55
    tert-butyl acetate 29.31
    decalin 5.16
    glycerin 273.29
    diglyme 169.78
    acrylic acid 183.6
    isopropyl myristate 22.68
    n-butyric acid 208.73
    acetyl acetate 27.82
    di(2-ethylhexyl) phthalate 33.4
    ethyl propionate 24.45
    nitromethane 177.03
    1,2-diethoxyethane 46.71
    benzonitrile 35.64
    trioctyl phosphate 31.98
    1-bromopropane 23.87
    gamma-valerolactone 234.95
    n-decanol 32.64
    triethyl phosphate 27.28
    4-methyl-2-pentanol 35.01
    propionitrile 44.72
    vinylene carbonate 97.02
    1,1,2-trichlorotrifluoroethane 169.1
    DMS 33.63
    cumene 6.46
    2-octanol 34.99
    2-hexanone 26.1
    octyl acetate 32.36
    limonene 25.58
    1,2-dimethoxyethane 109.7
    ethyl orthosilicate 26.99
    tributyl phosphate 32.02
    diacetone alcohol 68.13
    N,N-dimethylaniline 15.75
    acrylonitrile 55.86
    aniline 28.53
    1,3-propanediol 306.19
    bromobenzene 12.56
    dibromomethane 45.37
    1,1,2,2-tetrachloroethane 75.26
    2-methyl-cyclohexyl acetate 46.38
    tetrabutyl urea 41.59
    diisobutyl methanol 33.67
    2-phenylethanol 46.18
    styrene 5.01
    dioctyl adipate 40.02
    dimethyl sulfate 36.55
    ethyl butyrate 41.88
    methyl lactate 55.93
    butyl lactate 55.19
    diethyl carbonate 27.45
    propanediol butyl ether 107.58
    triethyl orthoformate 38.55
    p-tert-butyltoluene 14.56
    methyl 4-tert-butylbenzoate 51.15
    morpholine 238.99
    tert-butylamine 79.23
    n-dodecanol 25.51
    dimethoxymethane 51.91
    ethylene carbonate 83.31
    cyrene 82.94
    2-ethoxyethyl acetate 42.55
    2-ethylhexyl acetate 35.06
    1,2,4-trichlorobenzene 32.58
    4-methylpyridine 33.72
    dibutyl ether 29.32
    2,6-dimethyl-4-heptanol 33.67
    DEF 56.78
    dimethyl isosorbide 117.3
    tetrachloroethylene 64.5
    eugenol 58.69
    triacetin 54.27
    span 80 104.74
    1,4-butanediol 93.78
    1,1-dichloroethane 29.86
    2-methyl-1-pentanol 45.63
    methyl formate 68.67
    2-methyl-1-butanol 92.35
    n-decane 5.37
    butyronitrile 52.2
    3,7-dimethyl-1-octanol 42.58
    1-chlorooctane 19.09
    1-chlorotetradecane 8.68
    n-nonane 5.1
    undecane 4.2
    tert-butylcyclohexane 5.28
    cyclooctane 4.38
    cyclopentanol 217.24
    tetrahydropyran 134.71
    tert-amyl methyl ether 27.25
    2,5,8-trioxanonane 127.49
    1-hexene 11.57
    2-isopropoxyethanol 67.74
    2,2,2-trifluoroethanol 103.81
    methyl butyrate 39.76

    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