2-Hexenal

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  • Identifiers

    CAS number
    505-57-7

    Molecular formula
    C6H10O

    SMILES
    CCC/C=C/C=O

    Safety labels

    Flammable
    Flammable

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • DB5: 857.0
    • Carbowax: 1216.0

  • Odor profile

    Green 92.66%
    Fruity 90.25%
    Fatty 76.95%
    Pungent 69.74%
    Fresh 66.86%
    Aldehydic 62.98%
    Vegetable 62.52%
    Sweet 58.75%
    Grassy 58.58%
    Apple 57.37%

    Scent© AI

  • Properties

    XLogP3-AA
    1.5

    Molecular weight
    98.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point

    • 47.00 °C. @ 17.00 mm Hg

    Flash point est.
    42.52 ˚C

    Solubility expt.

    • Soluble in propylene glycol and most fixed oils; Very slightly soluble in water
    • Soluble (in ethanol)

  • Synonyms

    • trans-2-Hexenal
    • 6728-26-3
    • 2-HEXENAL
    • (E)-Hex-2-enal
    • Leaf aldehyde
    • trans-2-Hexen-1-al
    • (E)-2-HEXENAL
    • 505-57-7
    • Hex-2-enal
    • beta-Propyl acrolein
    • 2-trans-Hexenal
    • Hexylenic aldehyde
    • Hex-2-en-1-al
    • trans-Hex-2-enal
    • 2-Hexenal, (E)-
    • beta-Propylacrolein
    • 2-Hexenal, (2E)-
    • (2E)-2-Hexenal
    • 3-propyl acrolein
    • (2E)-hex-2-enal
    • alpha,beta-Hexylenaldehyde
    • (2e)-hexenal
    • FEMA No. 2560
    • 3-Propylacrolein
    • MFCD00007008
    • Trans-?2-?Hexenal
    • hexen-2-al
    • 69JX3AIR1I
    • DTXSID1041425
    • trans-2-Hexenal-D2
    • trans-2-Hexenal-D4
    • (E)-2-hexen-1-al
    • 2-hexenaldehyde
    • DTXCID9021425
    • Hexenal, (E)-
    • 3-propyl-acrolein
    • hexen-2-en-1-al
    • CAS-6728-26-3
    • 2-hexenal, E
    • alpha.beta-Hexylenaldehyd
    • n-C3H7CH=CHCHO
    • CCRIS 3508
    • CCRIS 4565
    • trans-2-Hexen-1-al, natural, >=95%, FG
    • 2-hexenal, Z-isomer
    • trans-2-Hexenal (leaf aldehyde)
    • EINECS 208-014-0
    • EINECS 229-778-1
    • UNII-69JX3AIR1I
    • CHEBI:19591
    • BRN 1699684
    • BRN 1740988
    • AI3-24649
    • AI3-35157
    • trans-2-Hexenal (leaf aldehyde) (natural)
    • trans-2 hexenal
    • Trans-2-exenal
    • trans-3-Propylacrolein
    • (E)-hex--2-enal
    • 4-Hexenal,(4E)-
    • trans-2-Hexenyl Aldehyde
    • trans-2-Hexenal, 96%
    • GREEN LEAF ALDEHYDE
    • bmse000536
    • 2-HEXENAL [FHFI]
    • 2-HEXENAL, TRANS-
    • 3-01-00-02993 (Beilstein Handbook Reference)
    • 4-01-00-03468 (Beilstein Handbook Reference)
    • .BETA.-PROPYL ACROLEIN
    • trans-2-Hexen-1-al, 98%
    • CHEMBL2228570
    • CHEBI:28913
    • FEMA 2560
    • MBDOYVRWFFCFHM-SNAWJCMRSA-
    • Tox21_201286
    • Tox21_303390
    • LMFA06000002
    • s6303
    • (E)-2-HEXEN-1-AL [FCC]
    • AKOS015899831
    • FH11966
    • .ALPHA.-.BETA.-HEXYLENEALDEHYDE
    • NCGC00249015-01
    • NCGC00257483-01
    • NCGC00258838-01
    • trans-2-Hexen-1-al, analytical standard
    • DB-003793
    • HY-128429
    • CS-0099263
    • H0345
    • NS00012564
    • trans-2-Hexen-1-al, >=95%, FCC, FG
    • C08497
    • EN300-130761
    • EN300-373462
    • A835690
    • Q209405
    • Z2941218207
    • InChI=1/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+

  • Applications

    2-Hexenal (CAS 505-57-7) is a C6 green-leaf aldehyde widely used as a flavoring in foods and beverages (adding fresh green-apple/cut-grass notes to confectionery, drinks, dairy, bakery, and savory products), as a fragrance ingredient to build vibrant green top notes in perfumes, personal care, household cleaners, and air-care; in postharvest technology and active packaging, 2-hexenal vapor is studied/used as a natural antibacterial and antifungal volatile to extend produce freshness and suppress molds; in organic synthesis it serves as an intermediate for C6 green alcohols and esters (e.g., reduction to 2-hexenol or cis-3-hexen-1-ol, esterification to 2-hexenyl acetate) and other aroma derivatives; it is also employed in bioassays, plant–odor ecology studies, and encapsulation/controlled-release systems to stabilize and deliver green notes in formulations.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 992.25
    methanol 820.74
    isopropanol 669.4
    water 0.46
    ethyl acetate 907.33
    n-propanol 670.39
    acetone 1461.23
    n-butanol 681.37
    acetonitrile 627.82
    DMF 1440.62
    toluene 185.48
    isobutanol 465.72
    1,4-dioxane 817.03
    methyl acetate 700.25
    THF 1757.97
    2-butanone 883.61
    n-pentanol 379.11
    sec-butanol 496.4
    n-hexane 103.62
    ethylene glycol 193.61
    NMP 1423.31
    cyclohexane 133.95
    DMSO 1943.21
    n-butyl acetate 819.81
    n-octanol 211.55
    chloroform 1253.84
    n-propyl acetate 446.89
    acetic acid 981.67
    dichloromethane 1555.0
    cyclohexanone 1251.8
    propylene glycol 248.15
    isopropyl acetate 433.55
    DMAc 586.27
    2-ethoxyethanol 398.65
    isopentanol 493.79
    n-heptane 98.76
    ethyl formate 480.22
    1,2-dichloroethane 1111.26
    n-hexanol 617.13
    2-methoxyethanol 866.31
    isobutyl acetate 267.03
    tetrachloromethane 225.75
    n-pentyl acetate 328.75
    transcutol 1990.97
    n-heptanol 195.93
    ethylbenzene 119.22
    MIBK 382.61
    2-propoxyethanol 774.86
    tert-butanol 658.83
    MTBE 477.46
    2-butoxyethanol 336.35
    propionic acid 711.24
    o-xylene 130.23
    formic acid 207.75
    diethyl ether 579.45
    m-xylene 159.42
    p-xylene 141.8
    chlorobenzene 429.14
    dimethyl carbonate 207.79
    n-octane 31.49
    formamide 308.83
    cyclopentanone 1723.39
    2-pentanone 788.68
    anisole 262.65
    cyclopentyl methyl ether 713.12
    gamma-butyrolactone 1783.67
    1-methoxy-2-propanol 680.27
    pyridine 764.2
    3-pentanone 496.72
    furfural 1055.38
    n-dodecane 25.31
    diethylene glycol 526.47
    diisopropyl ether 165.77
    tert-amyl alcohol 466.33
    acetylacetone 796.36
    n-hexadecane 28.42
    acetophenone 278.2
    methyl propionate 643.8
    isopentyl acetate 591.8
    trichloroethylene 1926.99
    n-nonanol 177.61
    cyclohexanol 523.85
    benzyl alcohol 221.16
    2-ethylhexanol 336.66
    isooctanol 153.76
    dipropyl ether 413.21
    1,2-dichlorobenzene 402.4
    ethyl lactate 192.48
    propylene carbonate 813.24
    n-methylformamide 691.91
    2-pentanol 434.63
    n-pentane 94.98
    1-propoxy-2-propanol 636.26
    1-methoxy-2-propyl acetate 600.55
    2-(2-methoxypropoxy) propanol 367.71
    mesitylene 116.63
    ε-caprolactone 892.49
    p-cymene 128.05
    epichlorohydrin 1457.54
    1,1,1-trichloroethane 892.31
    2-aminoethanol 340.68
    morpholine-4-carbaldehyde 904.27
    sulfolane 2028.47
    2,2,4-trimethylpentane 40.68
    2-methyltetrahydrofuran 1295.1
    n-hexyl acetate 491.21
    isooctane 40.71
    2-(2-butoxyethoxy)ethanol 523.56
    sec-butyl acetate 274.41
    tert-butyl acetate 445.74
    decalin 61.9
    glycerin 301.32
    diglyme 836.69
    acrylic acid 567.26
    isopropyl myristate 176.55
    n-butyric acid 985.58
    acetyl acetate 431.65
    di(2-ethylhexyl) phthalate 158.16
    ethyl propionate 383.82
    nitromethane 1419.15
    1,2-diethoxyethane 607.09
    benzonitrile 379.48
    trioctyl phosphate 134.32
    1-bromopropane 631.8
    gamma-valerolactone 1438.73
    n-decanol 138.79
    triethyl phosphate 162.6
    4-methyl-2-pentanol 213.27
    propionitrile 510.22
    vinylene carbonate 618.67
    1,1,2-trichlorotrifluoroethane 810.55
    DMS 357.75
    cumene 91.98
    2-octanol 142.84
    2-hexanone 493.42
    octyl acetate 224.74
    limonene 228.91
    1,2-dimethoxyethane 677.38
    ethyl orthosilicate 156.31
    tributyl phosphate 173.25
    diacetone alcohol 541.48
    N,N-dimethylaniline 169.67
    acrylonitrile 640.55
    aniline 273.36
    1,3-propanediol 511.81
    bromobenzene 443.84
    dibromomethane 993.61
    1,1,2,2-tetrachloroethane 1242.25
    2-methyl-cyclohexyl acetate 305.29
    tetrabutyl urea 225.74
    diisobutyl methanol 199.4
    2-phenylethanol 309.82
    styrene 160.41
    dioctyl adipate 256.38
    dimethyl sulfate 358.13
    ethyl butyrate 472.21
    methyl lactate 284.41
    butyl lactate 269.61
    diethyl carbonate 277.17
    propanediol butyl ether 386.1
    triethyl orthoformate 270.6
    p-tert-butyltoluene 128.35
    methyl 4-tert-butylbenzoate 264.26
    morpholine 1064.13
    tert-butylamine 393.38
    n-dodecanol 111.16
    dimethoxymethane 627.7
    ethylene carbonate 501.34
    cyrene 287.25
    2-ethoxyethyl acetate 438.95
    2-ethylhexyl acetate 436.77
    1,2,4-trichlorobenzene 432.36
    4-methylpyridine 624.03
    dibutyl ether 306.93
    2,6-dimethyl-4-heptanol 199.4
    DEF 740.9
    dimethyl isosorbide 639.98
    tetrachloroethylene 825.46
    eugenol 293.22
    triacetin 376.63
    span 80 388.5
    1,4-butanediol 179.76
    1,1-dichloroethane 1036.31
    2-methyl-1-pentanol 307.59
    methyl formate 495.49
    2-methyl-1-butanol 427.16
    n-decane 38.96
    butyronitrile 621.89
    3,7-dimethyl-1-octanol 228.76
    1-chlorooctane 163.86
    1-chlorotetradecane 70.14
    n-nonane 40.56
    undecane 30.86
    tert-butylcyclohexane 60.7
    cyclooctane 44.13
    cyclopentanol 718.09
    tetrahydropyran 1074.43
    tert-amyl methyl ether 323.66
    2,5,8-trioxanonane 583.25
    1-hexene 306.55
    2-isopropoxyethanol 295.91
    2,2,2-trifluoroethanol 223.48
    methyl butyrate 529.22

    Scent© AI

1 4

IFRA standard 51

Recommendation
Restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 0.0014 % Category 7A
Rinse-off products applied to the hair with some hand contact
 0.016 %
Category 2
Products applied to the axillae
 0.00041 % Category 7B
Leave-on products applied to the hair with some hand contact
 0.016 %
Category 3
Products applied to the face/body using fingertips
 0.0083 % Category 8
Products with significant anogenital exposure
 0.00067 %
Category 4
Products related to fine fragrance
 0.0077 % Category 9
Products with body and hand exposure, primarily rinse off
 0.015 %
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 0.002 % Category 10A
Household care products with mostly hand contact
 0.054 %
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 0.002 % Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 0.054 %
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 0.002 % Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 0.00067 %
Category 5D
Baby Creams, baby Oils and baby talc
 0.00067 % Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 0.00067 %
Category 6
Products with oral and lip exposure
 0.0045 % Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction

Botanical

Name CAS Botanical Proportion
Lemon balm (Finland) 8014-71-9 Melissa officinalis L., fam. Lamiaceae (Labiatae) 0.9%
Lemon balm (Germany) 8014-71-9 Melissa officinalis L., fam. Lamiaceae (Labiatae) 0.05%
St. John's wort (Italy) 1a oil 84082-80-4 Hypericum perforatum L., fam. Guttiferea (Hypericaceae) 0.05%
Chervil (France) 8000-44-0 Anthriscus cerefolium (L.) Hoffm. (Cerefolium sativum Lam.), fam. Apiaceae 0.1%
Oregano, spanish (Italy) 4 8007-11-2 Coridothymus capitatus Rchb. (Thymus capitatus Hoffm. et Link.), Lamiaceae 0.05%
Lavender (France) 6 8000-28-0 Lavandula angustifolia Mill., fam. Lamiaceae (Labiatae) 0.01%
Ageratum conyzoides (Ghana) 85480-32-6 Ageratum conyzoides L., fam. Asteraceae (Compositae) 0.01%
Avocado leaf Persea gratissima Gaertner (P. americana Mill.), fam. Lauraceae 0.01%
Sederitis dichotoma (Turkey) Sideritis dichotoma Huter, fam. Lamiaceae (Labiatae) 0.08%
Calamintha nepeta (Turkey) 2 Calamintha nepeta (L.) Savi ssp. glandulosa (Req.) P.W.Ball, fam.Lamiaceae 0.02%
Micromeria congesta (Turkey) Micromeria congesta Boiss. et Hausskn. ex Boiss., fam. Lamiaceae (Labiat. 0.04%
Violet odorata leaf 1 8024-08-6 Viola odorata L., fam. Violaceae 0.6%
Violet odorata leaf 2 8024-08-6 Viola odorata L., fam. Violaceae 1.3%
Osmanthus headspace (flowers) (China) 1 68917-05-5 Osmanthus fragrans (Thunb.) Lour., var. auranticus Makino, fam. Oleaceae 0.1%
Artemisia aksaiensis (China) Artemisia aksaiensis Y.R. Ling, fam. Asteraceae (Compositae) 0.32%
Artemisia anethoides (China) Artemisia anethoides Mattf., fam. Asteraceae (Compositae) 0.1%
Artemisia atrovirens (China) Artemisia atrovirens Hand.-Mazz., fam. Asteraceae (Compositae) 0.56%
Artemisia occidentalis-sichaunensis (China) Artemisia occidentalis-sichuanensis Y.R. Ling et S.Y. Zhao,fam. Asteraceae 0.25%
Artemisia princeps (China) Artemisia princeps Pamp., fam. Asteraceae (Compositae) 1.17%
Artemisia subulata (China) Artemisia subulata Nakai, fam. Asteraceae (Compositae) 0.29%
Pinus koraiensis (China) Pinus koraiensis Sieb. et Zucc., fam. Pinaceae 0.14%
Lavandin (France) (Grosso) 2 8022-15-9 Lavandula x hybrida Rev. (L. x intermedia Emeric ex Loiesleur), Lamiaceae 0.01%
Lawsonia inermis flower headspace (China) Lawsonia inermis L., fam. Lythraceae 1.0%
Amomum tsao-ko (China) 2 Amomum tsao-ko Crevost et Lemiare, fam. Zingiberaceae 0.1%
Guava fruit headspace (China) 91770-12-6 Psidium guajava L., fam. Myrtaceae 2.69%
Laurel leaf (Italy - Sicily) 1 8006-78-8 Laurus nobilis L., fam. Lauraceae 0.23%
Satureja wiedemanniana Satureja wiedemanniana (Lallem.) Velen, fam. Lamiaceae (Labiatae) 0.05%
Tagetes (Rwanda) 1 8016-84-0 Tagetes minuta L. (Marigold), fam. Asteraceae (Compositae) 0.1%
Tagetes (France) 8016-84-0 Tagetes minuta L. (Marigold), fam. Asteraceae (Compositae) 0.05%
Jasmine rose absolute (India) Gardenia jasminoides Ellis, fam. Rubiaceae 0.34%
Rose (Turkey) 4 8007-01-7 Rosa damascena Mill., fam. Rosaceae 0.01%
Rose (Turkey) 5 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.01%
Tagetes (Cameroon) 1a leaf 8016-84-0 Tagetes minuta L. (Marigold), fam. Asteraceae (Compositae) 0.01%
Tagetes (Cameroon) 1b flower 8016-84-0 Tagetes minuta L. (Marigold), fam. Asteraceae (Compositae) 0.01%
Perilla frutescens (China) 4 acuta Perilla frutescens (L.) Brit. var. acuta (Thunb.) Kudo, fam. Lamiaceae 0.1%
Perilla frutescens (China) 2a herb 90082-61-4 Perilla frutescens (L.) Brit., fam. Lamiaceae (Labiatae) 0.1%
Cypress, Leyland (Poland) Cupressocyparis leylandii (Dall. et Jacks.) Dall., fam. Cupressaceae 0.1%
Shadberry fruit Amelanchier arborea Nutt., fam. Rosaceae 0.2%
Lemon balm (Slovak Republic) 8014-71-9 Melissa officinalis L., fam. Lamiaceae (Labiatae) 0.05%
Ocimum gratissimum (China) 4 Ocimum gratissimum L., fam. Lamiaceae (Labiatae) 0.1%
Ocimum gratissimum (Cameroon) 2 Ocimum gratissimum L., fam. Lamiaceae (Labiatae) 0.3%
Oregano, greek (Italy) 3 84012-24-8 Origanum vulgare L., fam. Lamiaceae (Labiatae) 0.04%