1-Hepten-3-OL

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  • Identifiers

    CAS number
    4938-52-7

    Molecular formula
    C7H14O

    SMILES
    CCCCC(C=C)O

    Safety labels

    Flammable
    Flammable

    Retention indicies (RI)

    • Carbowax: 1322.0

  • Odor profile

    Green 84.29%
    Fruity 78.17%
    Earthy 69.3%
    Mushroom 65.16%
    Sweet 60.31%
    Metallic 55.78%
    Vegetable 53.79%
    Cheesy 52.19%
    Oily 51.72%
    Herbal 49.63%

    Scent© AI

  • Properties

    XLogP3-AA
    2.0

    pKa est.
    8.48 (weak base)

    Molecular weight
    114.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point est.
    155°C

    Flash point est.
    53.27 ˚C

    Solubility expt.

    • Insoluble in water; soluble in hexane and diethylether
    • Soluble (in ethanol)

  • Synonyms

    • 1-HEPTEN-3-OL
    • 4938-52-7
    • hept-1-en-3-ol
    • heptene-1-ol-3
    • 1-vinylpentanol
    • NSC 93797
    • EINECS 225-579-9
    • NSC-93797
    • (+/-)-1-HEPTEN-3-OL
    • 39TWV35509
    • AI3-28621
    • FEMA NO. 4129
    • DTXSID20863472
    • 1-HEPTEN-3-OL, (+/-)-
    • (+/-)-1-HEPTEN-3-OL [FHFI]
    • UNII-39TWV35509
    • NSC93797
    • MFCD00021940
    • 1-Hepten-3-ol purum
    • 1-Hepten-3-ol, 97%
    • SCHEMBL187210
    • DTXCID00812089
    • CHEBI:229317
    • 1-Hepten-3-ol, analytical standard
    • 1-Hepten-3-ol, >=98%, FG
    • AKOS009156465
    • BEA3_000113
    • AS-81235
    • CS-0452940
    • NS00045713
    • 1-Hepten-3-ol, purum, >=97.0% (GC)
    • E83803
    • Q27256927

  • Applications

    1-Hepten-3-ol (CAS 4938-52-7) is a straight-chain alkenol with a characteristic fresh “green” odour, therefore it is widely employed by flavourists and perfumers to impart natural, leafy top notes to fine fragrances, soaps, detergents, deodorants, scented candles and also to flavour compositions for beverages, soups, dairy products, seafood and canned foods in order to reinforce just-picked freshness and add umami depth; beyond aroma applications, the conjugation of its terminal C=C bond with the hydroxyl group makes it a versatile synthetic intermediate for epoxidation, hydroboration, selective oxidation and carbon-chain extension reactions, enabling medicinal and agrochemical chemists to build the carbon skeletons of active pharmaceutical ingredients, pesticides, insect pheromones and specialized surfactants; it is also used as a laboratory reference standard for GC-MS calibration, as a model allylic alcohol in mechanistic studies, in homogeneous catalysis kinetics surveys, or as a reactive additive to tailor polymer permeability owing to its ability to undergo addition reactions, yet because it is flammable and mildly irritating to skin, 1-Hepten-3-ol must be stored tightly sealed, kept away from heat sources and handled in well-ventilated areas with appropriate industrial protective equipment.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 564.73
    methanol 433.09
    isopropanol 534.23
    water 0.48
    ethyl acetate 142.64
    n-propanol 484.36
    acetone 201.38
    n-butanol 508.28
    acetonitrile 151.96
    DMF 214.77
    toluene 72.41
    isobutanol 374.75
    1,4-dioxane 359.36
    methyl acetate 132.77
    THF 602.84
    2-butanone 201.73
    n-pentanol 344.18
    sec-butanol 443.67
    n-hexane 131.34
    ethylene glycol 82.64
    NMP 178.12
    cyclohexane 125.68
    DMSO 371.63
    n-butyl acetate 382.29
    n-octanol 215.62
    chloroform 413.52
    n-propyl acetate 150.96
    acetic acid 205.62
    dichloromethane 310.75
    cyclohexanone 303.31
    propylene glycol 151.48
    isopropyl acetate 98.29
    DMAc 142.4
    2-ethoxyethanol 237.79
    isopentanol 399.25
    n-heptane 168.64
    ethyl formate 124.63
    1,2-dichloroethane 179.76
    n-hexanol 673.16
    2-methoxyethanol 372.4
    isobutyl acetate 110.84
    tetrachloromethane 92.15
    n-pentyl acetate 148.45
    transcutol 633.49
    n-heptanol 248.63
    ethylbenzene 64.4
    MIBK 127.21
    2-propoxyethanol 475.56
    tert-butanol 556.81
    MTBE 268.71
    2-butoxyethanol 260.64
    propionic acid 201.36
    o-xylene 58.81
    formic acid 48.87
    diethyl ether 243.7
    m-xylene 62.68
    p-xylene 82.67
    chlorobenzene 102.77
    dimethyl carbonate 25.8
    n-octane 44.17
    formamide 49.93
    cyclopentanone 286.08
    2-pentanone 177.88
    anisole 105.7
    cyclopentyl methyl ether 224.94
    gamma-butyrolactone 251.33
    1-methoxy-2-propanol 300.02
    pyridine 225.08
    3-pentanone 100.3
    furfural 225.24
    n-dodecane 30.8
    diethylene glycol 255.82
    diisopropyl ether 85.22
    tert-amyl alcohol 394.85
    acetylacetone 115.15
    n-hexadecane 32.84
    acetophenone 98.66
    methyl propionate 93.42
    isopentyl acetate 304.54
    trichloroethylene 281.63
    n-nonanol 177.3
    cyclohexanol 337.04
    benzyl alcohol 114.54
    2-ethylhexanol 410.01
    isooctanol 185.27
    dipropyl ether 348.62
    1,2-dichlorobenzene 97.78
    ethyl lactate 78.86
    propylene carbonate 167.29
    n-methylformamide 114.68
    2-pentanol 335.51
    n-pentane 108.29
    1-propoxy-2-propanol 436.54
    1-methoxy-2-propyl acetate 185.3
    2-(2-methoxypropoxy) propanol 195.65
    mesitylene 51.77
    ε-caprolactone 247.05
    p-cymene 86.21
    epichlorohydrin 280.89
    1,1,1-trichloroethane 179.94
    2-aminoethanol 192.0
    morpholine-4-carbaldehyde 215.92
    sulfolane 279.35
    2,2,4-trimethylpentane 45.63
    2-methyltetrahydrofuran 446.71
    n-hexyl acetate 207.87
    isooctane 45.32
    2-(2-butoxyethoxy)ethanol 272.65
    sec-butyl acetate 101.73
    tert-butyl acetate 117.34
    decalin 52.43
    glycerin 156.84
    diglyme 383.74
    acrylic acid 124.32
    isopropyl myristate 94.1
    n-butyric acid 346.08
    acetyl acetate 64.1
    di(2-ethylhexyl) phthalate 89.46
    ethyl propionate 94.45
    nitromethane 161.12
    1,2-diethoxyethane 273.61
    benzonitrile 152.01
    trioctyl phosphate 81.39
    1-bromopropane 230.65
    gamma-valerolactone 308.6
    n-decanol 134.03
    triethyl phosphate 81.11
    4-methyl-2-pentanol 177.56
    propionitrile 205.38
    vinylene carbonate 133.62
    1,1,2-trichlorotrifluoroethane 192.52
    DMS 78.08
    cumene 59.1
    2-octanol 161.14
    2-hexanone 187.06
    octyl acetate 113.9
    limonene 157.58
    1,2-dimethoxyethane 374.81
    ethyl orthosilicate 87.16
    tributyl phosphate 87.97
    diacetone alcohol 172.06
    N,N-dimethylaniline 81.14
    acrylonitrile 165.28
    aniline 110.03
    1,3-propanediol 287.36
    bromobenzene 100.86
    dibromomethane 271.21
    1,1,2,2-tetrachloroethane 248.47
    2-methyl-cyclohexyl acetate 162.08
    tetrabutyl urea 111.57
    diisobutyl methanol 180.34
    2-phenylethanol 178.71
    styrene 74.89
    dioctyl adipate 122.56
    dimethyl sulfate 42.0
    ethyl butyrate 217.53
    methyl lactate 70.82
    butyl lactate 137.56
    diethyl carbonate 121.38
    propanediol butyl ether 233.62
    triethyl orthoformate 152.58
    p-tert-butyltoluene 85.56
    methyl 4-tert-butylbenzoate 117.78
    morpholine 446.36
    tert-butylamine 413.45
    n-dodecanol 107.98
    dimethoxymethane 136.64
    ethylene carbonate 117.87
    cyrene 124.8
    2-ethoxyethyl acetate 139.98
    2-ethylhexyl acetate 236.85
    1,2,4-trichlorobenzene 110.19
    4-methylpyridine 199.37
    dibutyl ether 222.47
    2,6-dimethyl-4-heptanol 180.34
    DEF 151.21
    dimethyl isosorbide 255.07
    tetrachloroethylene 179.49
    eugenol 130.85
    triacetin 129.06
    span 80 238.47
    1,4-butanediol 124.7
    1,1-dichloroethane 226.14
    2-methyl-1-pentanol 270.47
    methyl formate 69.53
    2-methyl-1-butanol 352.74
    n-decane 49.36
    butyronitrile 312.9
    3,7-dimethyl-1-octanol 204.36
    1-chlorooctane 120.58
    1-chlorotetradecane 54.07
    n-nonane 51.72
    undecane 37.5
    tert-butylcyclohexane 58.99
    cyclooctane 45.49
    cyclopentanol 351.65
    tetrahydropyran 499.49
    tert-amyl methyl ether 175.75
    2,5,8-trioxanonane 292.72
    1-hexene 270.55
    2-isopropoxyethanol 187.62
    2,2,2-trifluoroethanol 41.04
    methyl butyrate 155.81

    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

Botanical

Name CAS Botanical Proportion
Oregano, spanish (Italy) 4 8007-11-2 Coridothymus capitatus Rchb. (Thymus capitatus Hoffm. et Link.), Lamiaceae 0.01%
Patchouli (China) 1 8014-09-3 Pogostemon cablin Benth., fam. Lamiaceae (Labiatae) 0.01%
Plectranthus tenuiflorus (Saudi Arabia) Plectranthus tenuiflorus (Vatke) Agnew, fam. Lamiaceae (Labiatae) 2.3%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.8%
Cassie absolute 1a extract 8023-82-3 Acacia farnesiana (L.) Willd., fam. Mimosaceae (Leguminosae) 0.5%