2-Heptenal

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  • Identifiers

    CAS number
    18829-55-5

    Molecular formula
    C7H12O

    SMILES
    CCCC/C=C/C=O

    Safety labels

    Flammable
    Flammable

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 960.67
    • Carbowax: 1322.0

  • 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

    trans-2-Heptenal (CAS 18829-55-5) is an unsaturated aldehyde with a characteristic green, fatty, nutty aroma that is widely employed as a flavour and fragrance ingredient for dairy, buttery, meat, bakery products, beverages, tobacco flavouring and seasonings, as well as in cosmetics and fine perfumery to introduce natural “green-fatty” top notes; at the synthetic level it serves as an intermediate for the preparation of the corresponding alcohols, acids and epoxides used in pharmaceuticals, agrochemicals and speciality aroma compounds, is utilised in oxidation-mechanism studies, GC-MS calibration standards, odour-threshold and insect-behaviour research, and is incorporated into smart packaging and controlled-release polymer microcapsules as an aroma-releasing agent.

  • 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
Prohibition
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0 %
Category 2
Products applied to the axillae
 0 % Category 7B
Leave-on products applied to the hair with some hand contact
 0 %
Category 3
Products applied to the face/body using fingertips
 0 % Category 8
Products with significant anogenital exposure
 0 %
Category 4
Products related to fine fragrance
 0 % Category 9
Products with body and hand exposure, primarily rinse off
 0 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0 % Category 10A
Household care products with mostly hand contact
 0 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 0 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0 %
Category 5D
Baby Creams, baby Oils and baby talc
 0 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0 %
Category 6
Products with oral and lip exposure
 0 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 0 %

Prohibition
trans-2-Heptenal should not be used as a fragrance ingredient.

Botanical

Name CAS Botanical Proportion
Fitweed leaf Eryngium foetidum L., fam. Apiaceae (Umbelliferae) 0.04%
Fitweed root Eryngium foetidum L., fam. Apiaceae (Umbelliferae) 0.04%
Coriander fruit 5 8008-52-4 Coriandrum sativum L., fam. Apiaceae (Umbelliferae) 0.02%
Cassie absolute 1a extract 8023-82-3 Acacia farnesiana (L.) Willd., fam. Mimosaceae (Leguminosae) 0.5%
Cassie absolute 1b headspace 8023-82-3 Acacia farnesiana (L.) Willd., fam. Mimosaceae (Leguminosae) 0.5%
Viola etrusca (Italy) 1a hydrodistilled oil Viola etrusca Erben, fam. Violaceae 0.03%
Spinach, cooked Spinacia oleracea L., fam. Oleraceae 0.2%