2-Heptenol

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  • Identifiers

    CAS number
    22104-77-4

    Molecular formula
    C7H14O

    SMILES
    CCCC/C=C/CO

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1517.0

  • Odor profile

    Green 92.85%
    Fatty 81.46%
    Fresh 66.68%
    Vegetable 66.56%
    Fruity 59.48%
    Herbal 57.56%
    Oily 56.61%
    Waxy 56.38%
    Sweet 56.06%
    Earthy 53.17%

    Scent© AI

  • Properties

    XLogP3-AA
    1.9

    Molecular weight
    114.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    183°C

    Flash point est.
    74.74 ˚C

  • Synonyms

    • trans-2-Hepten-1-ol
    • 33467-76-4
    • (E)-Hept-2-en-1-ol
    • 2-Hepten-1-ol
    • 2-Hepten-1-ol, (E)-
    • (E)-2-Hepten-1-ol
    • 2-HEPTENOL
    • 2-Hepten-1-ol, (2E)-
    • 22104-77-4
    • trans-2-heptenol
    • (2E)-2-Hepten-1-ol
    • UNII-Q989YFO10I
    • Q989YFO10I
    • (E)-2-Heptenol
    • .BETA.-HEPTENOL
    • EINECS 251-534-8
    • NSC 244909
    • NSC-244909
    • AI3-36042
    • DTXSID30879009
    • N-HEPT-TRANS-2-EN-1-OL
    • AI3-34384
    • J126.437K
    • J187.443H
    • beta-Heptenol
    • MFCD00014056
    • NSC244909
    • trans-hept-2-en-1-ol
    • (trans)-2-heptene-1-ol
    • SCHEMBL329735
    • CHEMBL2228464
    • DTXCID00909862
    • 2-Hepten-1-ol, (E)-(8CI)
    • AKOS028109463
    • HY-W127451
    • 2-Hepten-1-ol, (E)-(8CI)(9CI)
    • LS-13331
    • CS-0185682
    • H0682
    • NS00054278
    • Q27287134
    • trans-2-Hepten-1-ol, 96%, remainder mainly cis-isomer
    • 251-534-8

  • Applications

    2‑Heptenol is an unsaturated C7 alcohol with a fresh green, fruity, slightly citrus character, widely used in perfumery and flavorings to lift top notes and impart natural “green” brightness to leafy, citrus, herbal, and marine accords; in foods and beverages it contributes apple, pear, cucumber, berry, tropical nuances and delicate alcoholic notes at very low dosages. As a synthetic intermediate, 2‑Heptenol is versatile for preparing pleasant-smelling esters (acetates, propionates, butyrates), ethoxylated/sulfated derivatives for surfactants, and serves as a building block toward aroma chemicals, additives, and precursors for pharmaceutical and agrochemical targets, including certain insect pheromone motifs. In R&D it is a useful substrate to probe selective oxidation to enones, epoxidation, hydroboration–oxidation, hydroformylation, and hydrogenation; isomerism (E/Z) and chirality strongly influence odor and activity, and it is also employed as a GC/LC analytical reference in method development.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 16702.86
    methanol 18019.66
    isopropanol 13975.38
    water 2.25
    ethyl acetate 4801.03
    n-propanol 13457.96
    acetone 10690.13
    n-butanol 12693.26
    acetonitrile 4342.6
    DMF 6787.13
    toluene 1012.55
    isobutanol 8619.62
    1,4-dioxane 5360.11
    methyl acetate 3528.2
    THF 10626.93
    2-butanone 5684.89
    n-pentanol 5082.42
    sec-butanol 8313.03
    n-hexane 1123.16
    ethylene glycol 2166.53
    NMP 3539.12
    cyclohexane 1331.07
    DMSO 14461.48
    n-butyl acetate 4592.27
    n-octanol 1176.26
    chloroform 4329.65
    n-propyl acetate 2890.99
    acetic acid 6354.42
    dichloromethane 4506.63
    cyclohexanone 6620.41
    propylene glycol 3143.48
    isopropyl acetate 2199.04
    DMAc 1839.94
    2-ethoxyethanol 4009.99
    isopentanol 7569.97
    n-heptane 882.86
    ethyl formate 3047.84
    1,2-dichloroethane 3840.91
    n-hexanol 6313.31
    2-methoxyethanol 9499.84
    isobutyl acetate 1258.84
    tetrachloromethane 1364.57
    n-pentyl acetate 1380.64
    transcutol 7410.15
    n-heptanol 1531.47
    ethylbenzene 460.44
    MIBK 2158.84
    2-propoxyethanol 5785.07
    tert-butanol 10779.98
    MTBE 4481.09
    2-butoxyethanol 2106.72
    propionic acid 5707.87
    o-xylene 536.07
    formic acid 1705.51
    diethyl ether 4875.02
    m-xylene 748.28
    p-xylene 558.12
    chlorobenzene 1350.24
    dimethyl carbonate 666.17
    n-octane 174.48
    formamide 2746.13
    cyclopentanone 7783.82
    2-pentanone 5593.92
    anisole 961.2
    cyclopentyl methyl ether 5236.06
    gamma-butyrolactone 6553.33
    1-methoxy-2-propanol 6496.36
    pyridine 3924.87
    3-pentanone 2580.16
    furfural 3247.52
    n-dodecane 77.09
    diethylene glycol 2883.12
    diisopropyl ether 1167.88
    tert-amyl alcohol 5907.73
    acetylacetone 2964.03
    n-hexadecane 85.39
    acetophenone 767.4
    methyl propionate 3148.24
    isopentyl acetate 2789.58
    trichloroethylene 5074.69
    n-nonanol 888.09
    cyclohexanol 6329.85
    benzyl alcohol 1129.62
    2-ethylhexanol 2662.4
    isooctanol 1032.54
    dipropyl ether 3593.48
    1,2-dichlorobenzene 973.43
    ethyl lactate 728.19
    propylene carbonate 2453.82
    n-methylformamide 5667.78
    2-pentanol 6586.64
    n-pentane 1113.23
    1-propoxy-2-propanol 4407.25
    1-methoxy-2-propyl acetate 1972.64
    2-(2-methoxypropoxy) propanol 865.4
    mesitylene 426.36
    ε-caprolactone 4327.03
    p-cymene 439.07
    epichlorohydrin 6042.99
    1,1,1-trichloroethane 3120.75
    2-aminoethanol 5727.97
    morpholine-4-carbaldehyde 3070.83
    sulfolane 6303.95
    2,2,4-trimethylpentane 304.1
    2-methyltetrahydrofuran 8893.31
    n-hexyl acetate 1639.77
    isooctane 293.05
    2-(2-butoxyethoxy)ethanol 1707.84
    sec-butyl acetate 1277.91
    tert-butyl acetate 1991.0
    decalin 311.91
    glycerin 2347.63
    diglyme 3283.59
    acrylic acid 3327.04
    isopropyl myristate 414.4
    n-butyric acid 9230.69
    acetyl acetate 1323.47
    di(2-ethylhexyl) phthalate 319.49
    ethyl propionate 1858.74
    nitromethane 6594.34
    1,2-diethoxyethane 3019.52
    benzonitrile 1411.88
    trioctyl phosphate 330.1
    1-bromopropane 2926.7
    gamma-valerolactone 6075.05
    n-decanol 594.3
    triethyl phosphate 466.18
    4-methyl-2-pentanol 2103.32
    propionitrile 4473.79
    vinylene carbonate 1849.05
    1,1,2-trichlorotrifluoroethane 3334.72
    DMS 653.27
    cumene 299.91
    2-octanol 848.97
    2-hexanone 3022.18
    octyl acetate 576.79
    limonene 1029.03
    1,2-dimethoxyethane 5234.04
    ethyl orthosilicate 540.55
    tributyl phosphate 432.61
    diacetone alcohol 2638.84
    N,N-dimethylaniline 522.38
    acrylonitrile 4172.57
    aniline 2267.09
    1,3-propanediol 7302.65
    bromobenzene 1187.23
    dibromomethane 3536.84
    1,1,2,2-tetrachloroethane 4150.73
    2-methyl-cyclohexyl acetate 989.83
    tetrabutyl urea 527.31
    diisobutyl methanol 1197.16
    2-phenylethanol 1327.14
    styrene 672.72
    dioctyl adipate 541.35
    dimethyl sulfate 910.42
    ethyl butyrate 2419.81
    methyl lactate 1121.98
    butyl lactate 946.68
    diethyl carbonate 962.46
    propanediol butyl ether 1657.26
    triethyl orthoformate 1185.55
    p-tert-butyltoluene 420.87
    methyl 4-tert-butylbenzoate 538.39
    morpholine 8633.27
    tert-butylamine 7256.09
    n-dodecanol 430.31
    dimethoxymethane 3899.82
    ethylene carbonate 1822.87
    cyrene 661.39
    2-ethoxyethyl acetate 1419.18
    2-ethylhexyl acetate 1948.01
    1,2,4-trichlorobenzene 1007.82
    4-methylpyridine 3394.91
    dibutyl ether 1778.26
    2,6-dimethyl-4-heptanol 1197.16
    DEF 4141.56
    dimethyl isosorbide 1277.19
    tetrachloroethylene 3313.43
    eugenol 625.14
    triacetin 735.43
    span 80 1098.46
    1,4-butanediol 1987.57
    1,1-dichloroethane 3843.18
    2-methyl-1-pentanol 2907.72
    methyl formate 2821.75
    2-methyl-1-butanol 6399.95
    n-decane 154.47
    butyronitrile 6208.64
    3,7-dimethyl-1-octanol 1121.66
    1-chlorooctane 620.41
    1-chlorotetradecane 176.57
    n-nonane 186.56
    undecane 103.05
    tert-butylcyclohexane 316.93
    cyclooctane 357.11
    cyclopentanol 7867.61
    tetrahydropyran 9104.27
    tert-amyl methyl ether 2411.93
    2,5,8-trioxanonane 1468.26
    1-hexene 2957.35
    2-isopropoxyethanol 2208.75
    2,2,2-trifluoroethanol 1033.93
    methyl butyrate 3065.06

    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
Capillipedium foetidum Capillipedium foetidum (Lisboa) Raiz & Jain, fam. Poaceae (Gramineae) 2.92%
Nicotiana rustica flower Nicotiana rustica L, subgenus Rustica, var. brasilia, fam. Solanaceae 1.77%
Asafoetida headspace 9000-04-8 Ferula assafoetida L., fam. Apiaceae (Umbelliferae) 0.05%