2-Heptenal

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  • Identifiers

    CAS number
    2463-63-0

    Molecular formula
    C7H12O

    SMILES
    CCCC/C=C/C=O

    Safety labels

    Flammable
    Flammable

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 963.67
    • Carbowax: 1326.67

  • Odor profile

    Green 93.83%
    Fruity 85.05%
    Fatty 84.99%
    Vegetable 68.07%
    Fresh 66.68%
    Aldehydic 63.52%
    Pungent 58.91%
    Sweet 57.73%
    Grassy 56.75%
    Herbal 51.98%

    Scent© AI

  • Properties

    XLogP3-AA
    2.1

    pKa est.
    8.06 (weak base)

    Molecular weight
    112.17 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point

    • 90.00 to 91.00 °C. @ 50.00 mm Hg

    Flash point est.
    48.06 ˚C

    Solubility expt.

    • slightly
    • Soluble in oils; Insoluble in water
    • Soluble (in ethanol)

  • Synonyms

    • trans-2-Heptenal
    • (E)-Hept-2-enal
    • 18829-55-5
    • 2-HEPTENAL
    • 2-Heptenal, (2E)-
    • 3-Butylacrolein
    • Butylacrolein
    • 2463-63-0
    • hept-2-enal
    • 2-Heptenal, (E)-
    • (E)-2-Hepten-1-al
    • beta-Butylacrolein
    • (E)-2-Heptenal
    • (2E)-2-Heptenal
    • trans-2-Hepten-1-al
    • 2-trans-Heptenal
    • FEMA No. 3165
    • (2e)-heptenal
    • Hept-trans-2-enal
    • .beta.-Butylacrolein
    • Hept-2(E)-enal
    • Hept-(E)-2-enal
    • n-Hept-trans-2-enal
    • (2E)-hept-2-enal
    • MFCD00007010
    • 4NJZ8GMQ6F
    • 29381-66-6
    • Heptenal
    • Heptenal, (E)-
    • 2-hept-enal
    • CCRIS 3505
    • CCRIS 4566
    • EINECS 219-563-0
    • EINECS 242-608-0
    • UNII-4NJZ8GMQ6F
    • CHEBI:61724
    • BRN 1700822
    • BRN 1745160
    • alpha-Heptenal
    • AI3-36270
    • trans-2-Heptenal, 97%
    • 2-HEPTENAL [FHFI]
    • 2-HEPTENAL, TRANS-
    • 3-01-00-03002 (Beilstein Handbook Reference)
    • 4-01-00-03478 (Beilstein Handbook Reference)
    • SCHEMBL120185
    • CHEMBL454759
    • FEMA 3165
    • DTXSID30880832
    • CHEBI:143912
    • LMFA06000019
    • trans-2-Heptenal, analytical standard
    • AKOS015915525
    • HY-W127398
    • AS-35008
    • FH167190
    • LS-13308
    • CS-0185633
    • H0579
    • NS00076571
    • trans-2-Heptenal, >=95%, stabilized, FG
    • EN300-119460
    • EN300-384568
    • (E)-Hept-2-enal stabilized with alpha-tocopherol
    • A813217
    • (E)-2-Hepten-1-al 100 microg/mL in Acetonitrile
    • Q27131340
    • Q27260256

  • Applications

    2-Heptenal (CAS 2463-63-0) is a C7 α,β-unsaturated aldehyde with green, fatty, slightly fruity notes, widely used as a flavor and fragrance ingredient to impart green/leafy, fatty, citrus, and nutty facets in beverages, baked goods, dairy and ice cream, confectionery, savory seasonings, and meat-top-note reconstructions; in food science it arises from lipid oxidation (e.g., of linoleic acid) and is employed as a marker of aroma change, as a GC/GC-MS reference standard, and for sensory calibration in studies of volatile profiles; in organic synthesis it serves as a versatile building block participating in Michael/aldol reactions, acetal/imine formation, reduction to 2-heptenol or hydrogenation to heptanal/heptanol, and epoxidation of the C=C for further elaboration, enabling use as an intermediate for flavors, specialty ingredients, and pharma/agro precursors; it is also used in research on food quality dynamics and the bioactivity of unsaturated aldehydes, including tests on spoilage microorganisms and trace-level sensory impact, while its volatility and reactivity call for closed, oxygen- and light-limited storage.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 2976.41
    methanol 3568.57
    isopropanol 1796.07
    water 0.68
    ethyl acetate 2285.54
    n-propanol 2069.7
    acetone 4729.77
    n-butanol 1896.94
    acetonitrile 1749.7
    DMF 4031.95
    toluene 725.2
    isobutanol 1361.3
    1,4-dioxane 1861.79
    methyl acetate 1756.69
    THF 4004.7
    2-butanone 3012.14
    n-pentanol 1032.52
    sec-butanol 1424.54
    n-hexane 345.42
    ethylene glycol 526.84
    NMP 3998.86
    cyclohexane 361.41
    DMSO 7697.92
    n-butyl acetate 2209.87
    n-octanol 430.76
    chloroform 2780.41
    n-propyl acetate 1477.59
    acetic acid 2303.21
    dichloromethane 3718.27
    cyclohexanone 4077.18
    propylene glycol 707.35
    isopropyl acetate 1066.07
    DMAc 1649.25
    2-ethoxyethanol 1167.39
    isopentanol 1412.52
    n-heptane 182.96
    ethyl formate 1223.52
    1,2-dichloroethane 3059.66
    n-hexanol 1318.93
    2-methoxyethanol 2538.11
    isobutyl acetate 686.59
    tetrachloromethane 643.81
    n-pentyl acetate 788.02
    transcutol 5264.41
    n-heptanol 382.2
    ethylbenzene 411.77
    MIBK 1083.47
    2-propoxyethanol 1795.69
    tert-butanol 1805.05
    MTBE 1347.56
    2-butoxyethanol 732.07
    propionic acid 1944.17
    o-xylene 462.3
    formic acid 702.18
    diethyl ether 1418.35
    m-xylene 548.69
    p-xylene 497.19
    chlorobenzene 1352.88
    dimethyl carbonate 535.56
    n-octane 52.34
    formamide 1277.3
    cyclopentanone 5304.25
    2-pentanone 2579.13
    anisole 821.95
    cyclopentyl methyl ether 2256.81
    gamma-butyrolactone 4821.95
    1-methoxy-2-propanol 1784.62
    pyridine 2470.39
    3-pentanone 1534.04
    furfural 3024.09
    n-dodecane 29.12
    diethylene glycol 1049.68
    diisopropyl ether 389.72
    tert-amyl alcohol 1447.56
    acetylacetone 2117.71
    n-hexadecane 34.33
    acetophenone 863.83
    methyl propionate 1785.82
    isopentyl acetate 1477.7
    trichloroethylene 5068.64
    n-nonanol 332.17
    cyclohexanol 1755.27
    benzyl alcohol 705.68
    2-ethylhexanol 790.09
    isooctanol 306.66
    dipropyl ether 951.07
    1,2-dichlorobenzene 1214.9
    ethyl lactate 446.9
    propylene carbonate 1975.52
    n-methylformamide 2560.62
    2-pentanol 1100.64
    n-pentane 224.3
    1-propoxy-2-propanol 1446.75
    1-methoxy-2-propyl acetate 1318.12
    2-(2-methoxypropoxy) propanol 676.58
    mesitylene 339.93
    ε-caprolactone 2745.86
    p-cymene 297.2
    epichlorohydrin 4144.15
    1,1,1-trichloroethane 2273.3
    2-aminoethanol 1111.16
    morpholine-4-carbaldehyde 2364.36
    sulfolane 6167.27
    2,2,4-trimethylpentane 98.61
    2-methyltetrahydrofuran 3916.91
    n-hexyl acetate 1093.37
    isooctane 83.28
    2-(2-butoxyethoxy)ethanol 1080.8
    sec-butyl acetate 765.87
    tert-butyl acetate 1110.78
    decalin 173.63
    glycerin 768.94
    diglyme 1876.49
    acrylic acid 1544.54
    isopropyl myristate 287.56
    n-butyric acid 2464.2
    acetyl acetate 892.52
    di(2-ethylhexyl) phthalate 281.09
    ethyl propionate 1091.61
    nitromethane 4041.29
    1,2-diethoxyethane 1543.84
    benzonitrile 1127.18
    trioctyl phosphate 214.24
    1-bromopropane 1614.01
    gamma-valerolactone 4217.45
    n-decanol 237.05
    triethyl phosphate 329.54
    4-methyl-2-pentanol 493.02
    propionitrile 1479.73
    vinylene carbonate 1521.99
    1,1,2-trichlorotrifluoroethane 2500.99
    DMS 787.17
    cumene 275.0
    2-octanol 283.39
    2-hexanone 1659.93
    octyl acetate 383.44
    limonene 559.72
    1,2-dimethoxyethane 1926.16
    ethyl orthosilicate 336.56
    tributyl phosphate 335.43
    diacetone alcohol 1421.2
    N,N-dimethylaniline 486.87
    acrylonitrile 1944.21
    aniline 1185.13
    1,3-propanediol 1467.56
    bromobenzene 1354.58
    dibromomethane 2549.17
    1,1,2,2-tetrachloroethane 3539.35
    2-methyl-cyclohexyl acetate 671.03
    tetrabutyl urea 432.42
    diisobutyl methanol 414.11
    2-phenylethanol 767.23
    styrene 584.12
    dioctyl adipate 462.21
    dimethyl sulfate 998.17
    ethyl butyrate 1144.79
    methyl lactate 665.18
    butyl lactate 632.05
    diethyl carbonate 571.66
    propanediol butyl ether 872.88
    triethyl orthoformate 600.91
    p-tert-butyltoluene 273.33
    methyl 4-tert-butylbenzoate 507.13
    morpholine 3042.27
    tert-butylamine 1123.17
    n-dodecanol 171.44
    dimethoxymethane 1623.62
    ethylene carbonate 1194.56
    cyrene 594.53
    2-ethoxyethyl acetate 1051.05
    2-ethylhexyl acetate 1108.66
    1,2,4-trichlorobenzene 1348.55
    4-methylpyridine 2384.43
    dibutyl ether 713.21
    2,6-dimethyl-4-heptanol 414.11
    DEF 2270.14
    dimethyl isosorbide 1222.54
    tetrachloroethylene 2458.27
    eugenol 577.26
    triacetin 771.54
    span 80 680.69
    1,4-butanediol 477.65
    1,1-dichloroethane 2540.65
    2-methyl-1-pentanol 891.37
    methyl formate 1519.21
    2-methyl-1-butanol 1337.6
    n-decane 57.27
    butyronitrile 1739.88
    3,7-dimethyl-1-octanol 483.79
    1-chlorooctane 313.41
    1-chlorotetradecane 96.91
    n-nonane 64.16
    undecane 39.56
    tert-butylcyclohexane 161.15
    cyclooctane 116.97
    cyclopentanol 2216.1
    tetrahydropyran 2878.53
    tert-amyl methyl ether 962.14
    2,5,8-trioxanonane 1098.43
    1-hexene 984.05
    2-isopropoxyethanol 798.97
    2,2,2-trifluoroethanol 535.02
    methyl butyrate 1616.93

    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
Nigella sativa seed Nigella sativa L., fam. Ranunculaceae 0.13%
Strawberry leaf 1 90131-36-5 Fragaria x ananassa Duch., cultivar Bounty, fam. Rosaceae 0.65%
Strawberry leaf 2 90131-36-5 Fragaria x ananassa Duch., cultivar Honeoye, fam. Rosaceae 0.01%
Strawberry leaf 3 90131-36-5 Fragaria x ananassa Duch., cultivar Kent, fam. Rosaceae 0.01%
Rhus coriaria Rhus coriaria L., fam. Anarcadiaceae 2.0%
Pittosporum tobira flower (China) Pittosporum tobira Ait., fam. Pittosporaceae 0.18%
Zizyphus jujuba fruit (Malaysia) Zizyphus jujuba Mill. var. inermis, fam. Rhamnaceae 0.01%
Ambarella fruit Spondias cytherea Sonnerat (Ambarella), fam. Anacardiaceae 0.01%