3-Hexenal

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  • Identifiers

    CAS number
    69112-21-6

    Molecular formula
    C6H10O

    SMILES
    CC/C=C/CC=O

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1134.75

  • Odor profile

    Green 92.62%
    Fruity 75.39%
    Fresh 62.46%
    Fatty 61.32%
    Vegetable 60.49%
    Pungent 55.45%
    Apple 54.33%
    Melon 53.26%
    Leafy 49.44%
    Grassy 46.58%

    Scent© AI

  • Properties

    XLogP3-AA
    1.1

    Molecular weight
    98.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    135°C

    Flash point est.
    43.52 ˚C

    Solubility expt.

    • insoluble in water; soluble in fat
    • soluble (in ethanol)

  • Synonyms

    • 3-Hexenal
    • (E)-Hex-3-enal
    • trans-3-Hexenal
    • 4440-65-7
    • 69112-21-6
    • 3-Hexenal, (E)-
    • hex-3-enal
    • 3-Hexenal, trans-
    • 3-Hexenal, (3E)-
    • (3E)-hex-3-enal
    • BS0QS8NC0S
    • (E)-3-hexen-1-al
    • (3e)-hexenal
    • BRN 1720172
    • (E)-3-Hexenal
    • 4-01-00-03469 (Beilstein Handbook Reference)
    • EINECS 273-874-6
    • UNII-BS0QS8NC0S
    • 3-Hexenal (trans/cis mix)
    • UNII-3300F8DZ5A
    • trans-hex-3-enal
    • EINECS 224-659-0
    • (3E)-3-hexenal
    • Hex-cis-3-en-1-al
    • 3-HEXENAL, TRANS
    • SCHEMBL11508487
    • CHEBI:20030
    • 3300F8DZ5A
    • DTXSID701317552
    • FEMA NO. 3923, E-
    • LMFA06000003
    • AKOS006283216
    • NS00012565
    • Q27274848

  • Applications

    3-Hexenal (CAS 69112-21-6) is an open-chain aldehyde in the green leaf volatile family, noted for fresh leafy, grassy, and fruity nuances; in practice it is used as a flavoring ingredient in foods and beverages (to impart green, fresh facets to apple, pear, melon, berry, tomato, and herbal profiles), in fine fragrance and home/personal care to boost bright top notes, and as a sensory/analytical standard in flavor research and GC-MS; additionally, it serves as a synthetic intermediate to related aroma materials (e.g., reduction to 3-hexen-1-ol, oxidation to 3-hexenoic acid, or as a building block for esters/terpenoid motifs), is investigated as an agro-ecological semiochemical for crop protection (eliciting plant defenses, acting as insect attractant/repellent cues and plant–plant signaling), and as a volatile with antimicrobial/deodorizing potential for active packaging of fresh produce; because it readily isomerizes and oxidizes, industrial use typically involves stabilization measures (cold storage, antioxidants, suitable solvent matrices) or in situ generation from precursors to preserve its characteristic aroma.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1078.05
    methanol 986.48
    isopropanol 683.87
    water 0.64
    ethyl acetate 965.6
    n-propanol 708.86
    acetone 1576.55
    n-butanol 723.74
    acetonitrile 760.18
    DMF 1428.69
    toluene 228.49
    isobutanol 462.03
    1,4-dioxane 1032.98
    methyl acetate 737.78
    THF 1920.13
    2-butanone 909.72
    n-pentanol 399.2
    sec-butanol 499.46
    n-hexane 134.26
    ethylene glycol 213.06
    NMP 1439.14
    cyclohexane 186.58
    DMSO 2072.79
    n-butyl acetate 795.77
    n-octanol 223.35
    chloroform 1469.3
    n-propyl acetate 455.41
    acetic acid 988.41
    dichloromethane 1800.36
    cyclohexanone 1298.42
    propylene glycol 252.42
    isopropyl acetate 452.41
    DMAc 610.42
    2-ethoxyethanol 441.54
    isopentanol 502.45
    n-heptane 125.34
    ethyl formate 477.65
    1,2-dichloroethane 1190.23
    n-hexanol 616.03
    2-methoxyethanol 911.57
    isobutyl acetate 259.48
    tetrachloromethane 286.09
    n-pentyl acetate 317.58
    transcutol 2153.13
    n-heptanol 191.46
    ethylbenzene 127.26
    MIBK 374.69
    2-propoxyethanol 794.76
    tert-butanol 676.37
    MTBE 519.71
    2-butoxyethanol 335.16
    propionic acid 687.78
    o-xylene 143.67
    formic acid 216.56
    diethyl ether 769.82
    m-xylene 173.28
    p-xylene 150.89
    chlorobenzene 455.43
    dimethyl carbonate 202.0
    n-octane 36.9
    formamide 320.1
    cyclopentanone 1705.44
    2-pentanone 827.42
    anisole 284.18
    cyclopentyl methyl ether 807.51
    gamma-butyrolactone 1723.5
    1-methoxy-2-propanol 666.33
    pyridine 878.46
    3-pentanone 536.06
    furfural 1007.47
    n-dodecane 28.2
    diethylene glycol 552.16
    diisopropyl ether 181.63
    tert-amyl alcohol 467.59
    acetylacetone 817.68
    n-hexadecane 31.98
    acetophenone 270.57
    methyl propionate 660.16
    isopentyl acetate 553.88
    trichloroethylene 1915.79
    n-nonanol 183.12
    cyclohexanol 590.88
    benzyl alcohol 233.4
    2-ethylhexanol 335.71
    isooctanol 147.24
    dipropyl ether 472.48
    1,2-dichlorobenzene 394.94
    ethyl lactate 180.05
    propylene carbonate 769.26
    n-methylformamide 695.82
    2-pentanol 447.37
    n-pentane 128.55
    1-propoxy-2-propanol 613.19
    1-methoxy-2-propyl acetate 566.63
    2-(2-methoxypropoxy) propanol 369.94
    mesitylene 118.1
    ε-caprolactone 903.39
    p-cymene 124.39
    epichlorohydrin 1410.71
    1,1,1-trichloroethane 929.48
    2-aminoethanol 350.99
    morpholine-4-carbaldehyde 961.51
    sulfolane 1960.55
    2,2,4-trimethylpentane 46.2
    2-methyltetrahydrofuran 1451.36
    n-hexyl acetate 484.9
    isooctane 42.85
    2-(2-butoxyethoxy)ethanol 542.26
    sec-butyl acetate 272.47
    tert-butyl acetate 440.03
    decalin 67.81
    glycerin 308.43
    diglyme 901.2
    acrylic acid 543.9
    isopropyl myristate 176.03
    n-butyric acid 981.31
    acetyl acetate 463.7
    di(2-ethylhexyl) phthalate 159.05
    ethyl propionate 380.36
    nitromethane 1468.25
    1,2-diethoxyethane 716.54
    benzonitrile 390.45
    trioctyl phosphate 128.92
    1-bromopropane 774.44
    gamma-valerolactone 1457.44
    n-decanol 136.71
    triethyl phosphate 168.92
    4-methyl-2-pentanol 210.87
    propionitrile 566.71
    vinylene carbonate 605.51
    1,1,2-trichlorotrifluoroethane 795.65
    DMS 361.31
    cumene 90.92
    2-octanol 142.05
    2-hexanone 494.56
    octyl acetate 220.25
    limonene 237.97
    1,2-dimethoxyethane 763.7
    ethyl orthosilicate 163.47
    tributyl phosphate 174.46
    diacetone alcohol 507.43
    N,N-dimethylaniline 174.15
    acrylonitrile 687.4
    aniline 312.38
    1,3-propanediol 525.28
    bromobenzene 492.46
    dibromomethane 1181.99
    1,1,2,2-tetrachloroethane 1240.44
    2-methyl-cyclohexyl acetate 305.01
    tetrabutyl urea 218.46
    diisobutyl methanol 189.52
    2-phenylethanol 302.49
    styrene 180.99
    dioctyl adipate 260.37
    dimethyl sulfate 345.25
    ethyl butyrate 467.36
    methyl lactate 260.01
    butyl lactate 252.33
    diethyl carbonate 274.72
    propanediol butyl ether 373.19
    triethyl orthoformate 278.57
    p-tert-butyltoluene 122.37
    methyl 4-tert-butylbenzoate 258.61
    morpholine 1244.52
    tert-butylamine 423.52
    n-dodecanol 108.33
    dimethoxymethane 669.44
    ethylene carbonate 491.67
    cyrene 276.83
    2-ethoxyethyl acetate 446.92
    2-ethylhexyl acetate 416.75
    1,2,4-trichlorobenzene 424.67
    4-methylpyridine 691.83
    dibutyl ether 355.77
    2,6-dimethyl-4-heptanol 189.52
    DEF 780.52
    dimethyl isosorbide 631.01
    tetrachloroethylene 855.1
    eugenol 278.56
    triacetin 396.23
    span 80 379.17
    1,4-butanediol 190.38
    1,1-dichloroethane 1120.4
    2-methyl-1-pentanol 318.3
    methyl formate 502.54
    2-methyl-1-butanol 449.53
    n-decane 45.75
    butyronitrile 693.91
    3,7-dimethyl-1-octanol 227.56
    1-chlorooctane 178.11
    1-chlorotetradecane 72.47
    n-nonane 47.87
    undecane 34.93
    tert-butylcyclohexane 63.22
    cyclooctane 55.78
    cyclopentanol 748.23
    tetrahydropyran 1338.04
    tert-amyl methyl ether 347.62
    2,5,8-trioxanonane 615.02
    1-hexene 376.54
    2-isopropoxyethanol 318.56
    2,2,2-trifluoroethanol 225.42
    methyl butyrate 529.12

    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
Guava fruit (Egypt) 91770-12-6 Psidium guajava L., fam. Myrtaceae 0.43%
Sage, dalmatian 3 8022-56-8 Salvia officinalis L., fam. Lamiaceae (Labiatae) 0.01%