1,5-Heptadiene-3,4-diol

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  • Identifiers

    CAS number
    51945-98-3

    Molecular formula
    C7H12O2

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

    Safety labels

  • Odor profile

    Fragrance
    Green 34.47%
    Pungent 32.27%
    Metallic 30.36%
    Odorless 27.48%
    Sweet 27.41%
    Earthy 27.23%
    Roasted 24.26%
    Caramellic 23.88%
    Spicy 22.77%
    Savory 22.36%

     

    Flavor
    Sweet 34.3%
    Green 34.01%
    Bitter 29.75%
    Odorless 24.47%
    Spicy 22.8%
    Nutty 22.65%
    Herbal 21.3%
    Fruity 21.05%
    Pungent 20.84%
    Ocimene 20.68%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    0.4

    pKa est.
    8.38 (weak base)

    Molecular weight
    128.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Slow

    Boiling point est.
    217°C

    Flash point

    • 98.92 ˚C est.

  • Synonyms

    • 1,5-HEPTADIENE-3,4-DIOL
    • 51945-98-3
    • hepta-1,5-diene-3,4-diol
    • SCHEMBL5868407
    • DTXSID201377103
    • DB-311560
    • 51945-98-3

  • Applications

    Chemical name: 1,5-Heptadiene-3,4-diol; CAS number: 51945-98-3 is a diol bearing two hydroxyl groups and a conjugated diene backbone, making it a versatile diol building block for polymer systems such as polyurethanes and polyesters, where it can act as a crosslinking agent or chain extender. It is also used as a reactive intermediate or crosslinker in coatings, inks, and adhesives, particularly in UV-curable formulations to improve film formation and adhesion. In specialty polymer synthesis, its dual functionality enables copolymerization or post-polymerization functionalization. Additionally, it serves as an intermediate in the manufacture of specialty chemicals and performance materials for industrial manufacturing.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 156.89
    methanol 230.3
    isopropanol 100.02
    water 5.74
    ethyl acetate 25.1
    n-propanol 107.45
    acetone 44.97
    n-butanol 89.0
    acetonitrile 38.36
    DMF 155.24
    toluene 6.56
    isobutanol 73.6
    1,4-dioxane 131.6
    methyl acetate 36.95
    THF 148.31
    2-butanone 41.18
    n-pentanol 69.98
    sec-butanol 88.44
    n-hexane 6.41
    ethylene glycol 76.53
    NMP 115.76
    cyclohexane 11.82
    DMSO 273.92
    n-butyl acetate 44.1
    n-octanol 52.99
    chloroform 49.99
    n-propyl acetate 32.1
    acetic acid 98.87
    dichloromethane 46.42
    cyclohexanone 73.89
    propylene glycol 76.35
    isopropyl acetate 17.82
    DMAc 122.02
    2-ethoxyethanol 107.54
    isopentanol 64.48
    n-heptane 13.58
    ethyl formate 39.76
    1,2-dichloroethane 32.46
    n-hexanol 98.15
    2-methoxyethanol 160.34
    isobutyl acetate 23.51
    tetrachloromethane 12.93
    n-pentyl acetate 30.39
    transcutol 213.28
    n-heptanol 56.6
    ethylbenzene 10.5
    MIBK 26.09
    2-propoxyethanol 117.51
    tert-butanol 108.04
    MTBE 44.89
    2-butoxyethanol 79.14
    propionic acid 73.74
    o-xylene 12.74
    formic acid 61.44
    diethyl ether 31.61
    m-xylene 9.81
    p-xylene 13.98
    chlorobenzene 16.75
    dimethyl carbonate 13.45
    n-octane 6.01
    formamide 66.53
    cyclopentanone 85.49
    2-pentanone 28.82
    anisole 30.16
    cyclopentyl methyl ether 48.25
    gamma-butyrolactone 97.89
    1-methoxy-2-propanol 101.11
    pyridine 44.56
    3-pentanone 21.86
    furfural 90.41
    n-dodecane 5.45
    diethylene glycol 116.06
    diisopropyl ether 13.02
    tert-amyl alcohol 91.9
    acetylacetone 32.73
    n-hexadecane 5.76
    acetophenone 35.47
    methyl propionate 26.34
    isopentyl acetate 40.3
    trichloroethylene 53.86
    n-nonanol 46.42
    cyclohexanol 70.79
    benzyl alcohol 37.27
    2-ethylhexanol 60.41
    isooctanol 45.79
    dipropyl ether 42.37
    1,2-dichlorobenzene 21.12
    ethyl lactate 35.68
    propylene carbonate 56.82
    n-methylformamide 70.33
    2-pentanol 53.1
    n-pentane 7.21
    1-propoxy-2-propanol 96.32
    1-methoxy-2-propyl acetate 42.04
    2-(2-methoxypropoxy) propanol 77.46
    mesitylene 10.97
    ε-caprolactone 65.85
    p-cymene 17.96
    epichlorohydrin 82.24
    1,1,1-trichloroethane 22.42
    2-aminoethanol 104.46
    morpholine-4-carbaldehyde 117.94
    sulfolane 154.1
    2,2,4-trimethylpentane 6.94
    2-methyltetrahydrofuran 90.27
    n-hexyl acetate 46.25
    isooctane 5.79
    2-(2-butoxyethoxy)ethanol 103.36
    sec-butyl acetate 20.31
    tert-butyl acetate 27.47
    decalin 8.42
    glycerin 107.72
    diglyme 157.37
    acrylic acid 62.21
    isopropyl myristate 25.4
    n-butyric acid 74.23
    acetyl acetate 17.38
    di(2-ethylhexyl) phthalate 30.57
    ethyl propionate 22.74
    nitromethane 88.06
    1,2-diethoxyethane 53.53
    benzonitrile 34.46
    trioctyl phosphate 27.82
    1-bromopropane 21.5
    gamma-valerolactone 101.55
    n-decanol 36.77
    triethyl phosphate 25.6
    4-methyl-2-pentanol 34.41
    propionitrile 36.66
    vinylene carbonate 48.81
    1,1,2-trichlorotrifluoroethane 89.92
    DMS 26.79
    cumene 13.61
    2-octanol 35.08
    2-hexanone 36.32
    octyl acetate 32.48
    limonene 28.63
    1,2-dimethoxyethane 133.21
    ethyl orthosilicate 26.1
    tributyl phosphate 26.51
    diacetone alcohol 56.44
    N,N-dimethylaniline 30.48
    acrylonitrile 44.08
    aniline 23.79
    1,3-propanediol 117.71
    bromobenzene 12.71
    dibromomethane 33.21
    1,1,2,2-tetrachloroethane 54.32
    2-methyl-cyclohexyl acetate 41.38
    tetrabutyl urea 38.61
    diisobutyl methanol 35.81
    2-phenylethanol 45.03
    styrene 11.08
    dioctyl adipate 39.09
    dimethyl sulfate 29.68
    ethyl butyrate 36.51
    methyl lactate 37.27
    butyl lactate 39.94
    diethyl carbonate 25.48
    propanediol butyl ether 82.8
    triethyl orthoformate 32.71
    p-tert-butyltoluene 18.02
    methyl 4-tert-butylbenzoate 48.29
    morpholine 129.62
    tert-butylamine 63.02
    n-dodecanol 30.08
    dimethoxymethane 62.56
    ethylene carbonate 39.69
    cyrene 77.05
    2-ethoxyethyl acetate 36.24
    2-ethylhexyl acetate 30.84
    1,2,4-trichlorobenzene 27.67
    4-methylpyridine 32.31
    dibutyl ether 34.2
    2,6-dimethyl-4-heptanol 35.81
    DEF 52.95
    dimethyl isosorbide 104.18
    tetrachloroethylene 41.79
    eugenol 53.12
    triacetin 45.57
    span 80 75.84
    1,4-butanediol 64.37
    1,1-dichloroethane 23.45
    2-methyl-1-pentanol 58.46
    methyl formate 49.92
    2-methyl-1-butanol 65.52
    n-decane 7.85
    butyronitrile 44.12
    3,7-dimethyl-1-octanol 46.31
    1-chlorooctane 22.12
    1-chlorotetradecane 11.76
    n-nonane 7.43
    undecane 6.37
    tert-butylcyclohexane 8.57
    cyclooctane 5.68
    cyclopentanol 87.23
    tetrahydropyran 86.92
    tert-amyl methyl ether 39.75
    2,5,8-trioxanonane 134.91
    1-hexene 16.98
    2-isopropoxyethanol 74.76
    2,2,2-trifluoroethanol 36.18
    methyl butyrate 39.24

    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