1,3-Hexanediol

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  • Identifiers

    CAS number
    21531-91-9

    Molecular formula
    C6H14O2

    SMILES
    CCCC(CCO)O

  • Odor profile

    Fragrance
    Alcoholic 54.55%
    Fruity 52.91%
    Oily 44.82%
    Fermented 43.63%
    Sweet 37.99%
    Odorless 36.64%
    Ethereal 36.35%
    Pungent 33.9%
    Solvent 33.08%
    Musty 31.18%

     

    Flavor
    Bitter 49.13%
    Sweet 41.49%
    Alcoholic 40.51%
    Odorless 34.72%
    Fusel 32.83%
    Oil 31.03%
    Oily 30.39%
    Green 30.3%
    Musty 29.64%
    Herbal 29.07%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.5

    pKa est.
    8.18 (weak base)

    Molecular weight
    118.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    230°C

    Flash point

    • 107.18 ˚C est.

  • Synonyms

    • 1,3-Hexanediol
    • hexane-1,3-diol
    • 21531-91-9
    • BRN 1732521
    • H3X88I4M49
    • UNII-H3X88I4M49
    • (+/-)-1,3-HEXANEDIOL
    • 4-01-00-02555 (Beilstein Handbook Reference)
    • 3-hexanediol
    • SCHEMBL114095
    • DTXSID20944139
    • AKOS006277105
    • HD-0041
    • DA-20036
    • EN300-142438
    • Q27279606
    • Z1198158209

  • Applications

    1,3-Hexanediol is a diol used as an intermediate and processing solvent with applications across multiple industries. In polymers, it serves as a building block/chain extender for polyurethane and polyester resins, helping tune flexibility and mechanical properties. In coatings and inks, it acts as a solvent and co-reactive component to improve processability and cure. In adhesives, it can function as a diol co-monomer or plasticizer to adjust adhesion and formulation properties. In cosmetics and personal care, 1,3-hexanediol is used as a humectant and solvent in formulations. In cleaning and household products, it serves as a solvent and formulation aid. In fragrance applications, it can be used as a solvent for fragrance components or to carry aroma in formulations. It should be used in compliance with local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1679.74
    methanol 2325.5
    isopropanol 1210.17
    water 23.46
    ethyl acetate 182.8
    n-propanol 1213.28
    acetone 462.42
    n-butanol 1022.02
    acetonitrile 277.66
    DMF 752.96
    toluene 21.52
    isobutanol 749.42
    1,4-dioxane 720.67
    methyl acetate 177.42
    THF 1210.79
    2-butanone 218.42
    n-pentanol 458.24
    sec-butanol 693.98
    n-hexane 35.46
    ethylene glycol 726.52
    NMP 569.09
    cyclohexane 60.56
    DMSO 1515.63
    n-butyl acetate 228.11
    n-octanol 199.85
    chloroform 310.32
    n-propyl acetate 141.57
    acetic acid 1082.77
    dichloromethane 295.97
    cyclohexanone 517.03
    propylene glycol 846.85
    isopropyl acetate 109.44
    DMAc 265.35
    2-ethoxyethanol 514.47
    isopentanol 580.35
    n-heptane 66.11
    ethyl formate 236.45
    1,2-dichloroethane 165.53
    n-hexanol 643.89
    2-methoxyethanol 1247.19
    isobutyl acetate 96.48
    tetrachloromethane 73.36
    n-pentyl acetate 115.36
    transcutol 875.88
    n-heptanol 234.79
    ethylbenzene 18.23
    MIBK 124.99
    2-propoxyethanol 688.04
    tert-butanol 984.96
    MTBE 228.77
    2-butoxyethanol 335.88
    propionic acid 720.04
    o-xylene 26.44
    formic acid 568.35
    diethyl ether 216.43
    m-xylene 26.31
    p-xylene 27.35
    chlorobenzene 61.24
    dimethyl carbonate 52.91
    n-octane 14.97
    formamide 429.51
    cyclopentanone 594.48
    2-pentanone 219.04
    anisole 73.1
    cyclopentyl methyl ether 320.1
    gamma-butyrolactone 670.16
    1-methoxy-2-propanol 770.4
    pyridine 201.84
    3-pentanone 109.76
    furfural 448.22
    n-dodecane 11.72
    diethylene glycol 660.0
    diisopropyl ether 56.33
    tert-amyl alcohol 507.95
    acetylacetone 185.25
    n-hexadecane 12.53
    acetophenone 76.92
    methyl propionate 145.71
    isopentyl acetate 176.53
    trichloroethylene 265.53
    n-nonanol 154.8
    cyclohexanol 582.52
    benzyl alcohol 119.94
    2-ethylhexanol 272.11
    isooctanol 162.98
    dipropyl ether 233.92
    1,2-dichlorobenzene 64.19
    ethyl lactate 115.42
    propylene carbonate 302.96
    n-methylformamide 558.7
    2-pentanol 451.53
    n-pentane 44.27
    1-propoxy-2-propanol 510.97
    1-methoxy-2-propyl acetate 182.28
    2-(2-methoxypropoxy) propanol 214.39
    mesitylene 25.2
    ε-caprolactone 387.91
    p-cymene 41.3
    epichlorohydrin 478.14
    1,1,1-trichloroethane 123.57
    2-aminoethanol 1162.82
    morpholine-4-carbaldehyde 560.18
    sulfolane 836.8
    2,2,4-trimethylpentane 21.0
    2-methyltetrahydrofuran 626.97
    n-hexyl acetate 170.56
    isooctane 20.3
    2-(2-butoxyethoxy)ethanol 349.8
    sec-butyl acetate 74.1
    tert-butyl acetate 128.25
    decalin 19.86
    glycerin 902.75
    diglyme 524.74
    acrylic acid 522.68
    isopropyl myristate 73.05
    n-butyric acid 878.92
    acetyl acetate 102.92
    di(2-ethylhexyl) phthalate 87.09
    ethyl propionate 94.78
    nitromethane 692.68
    1,2-diethoxyethane 184.42
    benzonitrile 125.29
    trioctyl phosphate 85.38
    1-bromopropane 119.35
    gamma-valerolactone 699.77
    n-decanol 110.95
    triethyl phosphate 68.26
    4-methyl-2-pentanol 198.02
    propionitrile 253.96
    vinylene carbonate 243.14
    1,1,2-trichlorotrifluoroethane 449.1
    DMS 89.63
    cumene 22.42
    2-octanol 127.23
    2-hexanone 154.01
    octyl acetate 98.71
    limonene 84.12
    1,2-dimethoxyethane 565.33
    ethyl orthosilicate 70.7
    tributyl phosphate 86.69
    diacetone alcohol 265.16
    N,N-dimethylaniline 58.74
    acrylonitrile 268.67
    aniline 110.66
    1,3-propanediol 1223.65
    bromobenzene 42.66
    dibromomethane 182.2
    1,1,2,2-tetrachloroethane 252.61
    2-methyl-cyclohexyl acetate 123.87
    tetrabutyl urea 114.35
    diisobutyl methanol 126.32
    2-phenylethanol 149.25
    styrene 22.55
    dioctyl adipate 112.77
    dimethyl sulfate 109.66
    ethyl butyrate 146.65
    methyl lactate 175.01
    butyl lactate 154.06
    diethyl carbonate 82.19
    propanediol butyl ether 359.1
    triethyl orthoformate 114.22
    p-tert-butyltoluene 42.16
    methyl 4-tert-butylbenzoate 131.51
    morpholine 965.83
    tert-butylamine 548.0
    n-dodecanol 85.95
    dimethoxymethane 291.09
    ethylene carbonate 223.87
    cyrene 202.71
    2-ethoxyethyl acetate 117.64
    2-ethylhexyl acetate 120.21
    1,2,4-trichlorobenzene 81.53
    4-methylpyridine 142.46
    dibutyl ether 121.55
    2,6-dimethyl-4-heptanol 126.32
    DEF 250.06
    dimethyl isosorbide 309.24
    tetrachloroethylene 189.27
    eugenol 150.77
    triacetin 141.93
    span 80 289.99
    1,4-butanediol 419.9
    1,1-dichloroethane 147.14
    2-methyl-1-pentanol 271.26
    methyl formate 282.93
    2-methyl-1-butanol 503.83
    n-decane 19.51
    butyronitrile 334.4
    3,7-dimethyl-1-octanol 162.89
    1-chlorooctane 65.13
    1-chlorotetradecane 27.26
    n-nonane 19.91
    undecane 14.35
    tert-butylcyclohexane 22.18
    cyclooctane 17.77
    cyclopentanol 865.42
    tetrahydropyran 650.33
    tert-amyl methyl ether 145.13
    2,5,8-trioxanonane 382.75
    1-hexene 86.61
    2-isopropoxyethanol 288.68
    2,2,2-trifluoroethanol 254.64
    methyl butyrate 169.1

    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