2-Pentenal

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  • Identifiers

    CAS number
    764-39-6

    Molecular formula
    C5H8O

    SMILES
    CC/C=C/C=O

    Safety labels

    Flammable
    Flammable

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • Carbowax: 1133.0

  • Odor profile

    Fragrance
    Fruity 89.63%
    Green 89.54%
    Pungent 78.1%
    Sharp 57.37%
    Fresh 56.96%
    Aldehydic 55.87%
    Apple 54.4%
    Spicy 50.8%
    Ethereal 48.82%
    Grassy 45.51%

     

    Flavor
    Green 77.25%
    Fruity 74.08%
    Pungent 64.99%
    Apple 52.19%
    Almond 50.26%
    Fatty 45.03%
    Ethereal 44.12%
    Vegetable 42.1%
    Nutty 40.62%
    Fruit 40.1%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    1.0

    pKa est.
    7.32 (neutral)

    Molecular weight
    84.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    138°C

    Flash point

    • 19.94 ˚C est.

    Solubility expt.

    • Insoluble in water; soluble in PG, in most fixed oils
    • Soluble (in ethanol)

  • Synonyms

    • trans-2-Pentenal
    • 1576-87-0
    • (E)-pent-2-enal
    • 2-PENTENAL
    • (E)-2-Pentenal
    • 3-Ethylacrolein
    • 2-(E)-Pentenal
    • 2-Pentenal, (2E)-
    • 764-39-6
    • 2-Pentenal, (E)-
    • pent-2-enal
    • (E)-Pent-2-en-1-al
    • 2-Ethylacrylic aldehyde
    • trans-2-Penten-1-al
    • 3-Ethyl-2-propenal
    • (2E)-2-Pentenal
    • (2E)-pent-2-enal
    • gamma-Methylcrotonaldehyde
    • trans-pent-2-enal
    • FEMA No. 3218
    • Pentenal
    • MFCD00009615
    • 7A4R3CQA2T
    • CHEMBL256368
    • 2-Penten-1-al
    • Pentenal, (E)-
    • Propylidenacetaldehyd
    • beta-Aethyl-acrolein
    • 3-ethylprop-2-enal
    • 31424-04-1
    • CCRIS 3514
    • CCRIS 4564
    • (E)-2-penten-1-al
    • EINECS 212-120-2
    • EINECS 216-414-1
    • UNII-7A4R3CQA2T
    • CHEBI:61722
    • BRN 1719742
    • beta-ethylacrolein
    • e-2-pentenal
    • (E)-3-ethylacrolein
    • 2-TRANS-PENTENAL
    • (2E)-2-Pentenal #
    • trans-2-Pentenal, 95%
    • (E)-3-ethyl-2-propenal
    • 2-PENTENAL [FHFI]
    • GTPL2417
    • DTCCTIQRPGSLPT-ONEGZZNKSA-
    • DTXSID80858788
    • CHEBI:156100
    • trans-2-Pentenal, >=95%, FG
    • .GAMMA.-METHYLCROTONALDEHYDE
    • BDBM50203069
    • AKOS015836373
    • FP76481
    • HY-W111375
    • CS-0173472
    • NS00083236
    • P1790
    • EN300-321467
    • A809867
    • A838705
    • Q24705869
    • 2-trans-Pentenal; trans-2-Pentenal; (2E)-2-Pentenal
    • InChI=1/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3/b4-3+

  • Applications

    2-Pentenal (CAS 764-39-6) is primarily used as a fragrance ingredient and odorant in perfumery, often serving as a building block or intermediate for the synthesis of other aroma compounds; it is also employed as a flavor precursor in certain specialty foods and beverages. In cosmetics and personal care, it acts as a fragrance component in formulations. In household products, it is used to impart specific fresh or green notes in air fresheners and cleaners. In industrial manufacturing, it serves as a reactive intermediate for the synthesis of fragrance chemicals and related specialty materials.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 357.15
    methanol 494.6
    isopropanol 229.96
    water 1.18
    ethyl acetate 244.94
    n-propanol 266.13
    acetone 363.94
    n-butanol 244.44
    acetonitrile 242.61
    DMF 800.38
    toluene 95.45
    isobutanol 173.12
    1,4-dioxane 369.65
    methyl acetate 251.79
    THF 439.8
    2-butanone 246.97
    n-pentanol 156.77
    sec-butanol 173.52
    n-hexane 50.24
    ethylene glycol 142.9
    NMP 574.38
    cyclohexane 62.2
    DMSO 671.8
    n-butyl acetate 278.88
    n-octanol 116.31
    chloroform 569.85
    n-propyl acetate 159.53
    acetic acid 424.64
    dichloromethane 487.13
    cyclohexanone 369.26
    propylene glycol 136.61
    isopropyl acetate 122.0
    DMAc 332.27
    2-ethoxyethanol 186.79
    isopentanol 178.56
    n-heptane 46.71
    ethyl formate 174.83
    1,2-dichloroethane 348.49
    n-hexanol 290.31
    2-methoxyethanol 407.87
    isobutyl acetate 96.3
    tetrachloromethane 114.11
    n-pentyl acetate 125.19
    transcutol 899.18
    n-heptanol 103.75
    ethylbenzene 60.72
    MIBK 113.57
    2-propoxyethanol 360.14
    tert-butanol 253.77
    MTBE 147.45
    2-butoxyethanol 182.41
    propionic acid 311.24
    o-xylene 71.01
    formic acid 151.98
    diethyl ether 179.02
    m-xylene 77.12
    p-xylene 74.21
    chlorobenzene 203.28
    dimethyl carbonate 95.22
    n-octane 16.85
    formamide 167.89
    cyclopentanone 441.13
    2-pentanone 218.2
    anisole 129.95
    cyclopentyl methyl ether 207.57
    gamma-butyrolactone 504.08
    1-methoxy-2-propanol 286.61
    pyridine 325.2
    3-pentanone 147.08
    furfural 458.28
    n-dodecane 15.0
    diethylene glycol 297.56
    diisopropyl ether 51.15
    tert-amyl alcohol 178.22
    acetylacetone 235.42
    n-hexadecane 16.8
    acetophenone 138.11
    methyl propionate 205.86
    isopentyl acetate 205.31
    trichloroethylene 620.37
    n-nonanol 99.81
    cyclohexanol 202.85
    benzyl alcohol 119.1
    2-ethylhexanol 159.82
    isooctanol 81.94
    dipropyl ether 154.99
    1,2-dichlorobenzene 191.66
    ethyl lactate 98.32
    propylene carbonate 273.15
    n-methylformamide 337.93
    2-pentanol 152.78
    n-pentane 38.99
    1-propoxy-2-propanol 274.18
    1-methoxy-2-propyl acetate 214.79
    2-(2-methoxypropoxy) propanol 212.03
    mesitylene 55.01
    ε-caprolactone 313.26
    p-cymene 60.63
    epichlorohydrin 423.89
    1,1,1-trichloroethane 312.47
    2-aminoethanol 211.61
    morpholine-4-carbaldehyde 462.56
    sulfolane 591.67
    2,2,4-trimethylpentane 19.0
    2-methyltetrahydrofuran 297.86
    n-hexyl acetate 192.21
    isooctane 17.54
    2-(2-butoxyethoxy)ethanol 288.88
    sec-butyl acetate 92.12
    tert-butyl acetate 134.07
    decalin 30.65
    glycerin 178.51
    diglyme 459.06
    acrylic acid 292.03
    isopropyl myristate 78.9
    n-butyric acid 354.97
    acetyl acetate 149.55
    di(2-ethylhexyl) phthalate 84.91
    ethyl propionate 133.46
    nitromethane 511.85
    1,2-diethoxyethane 254.87
    benzonitrile 204.97
    trioctyl phosphate 64.86
    1-bromopropane 218.21
    gamma-valerolactone 504.18
    n-decanol 77.03
    triethyl phosphate 76.55
    4-methyl-2-pentanol 84.78
    propionitrile 215.64
    vinylene carbonate 271.01
    1,1,2-trichlorotrifluoroethane 364.68
    DMS 168.99
    cumene 48.2
    2-octanol 72.5
    2-hexanone 157.78
    octyl acetate 104.15
    limonene 96.36
    1,2-dimethoxyethane 302.39
    ethyl orthosilicate 74.26
    tributyl phosphate 82.24
    diacetone alcohol 192.44
    N,N-dimethylaniline 91.76
    acrylonitrile 288.96
    aniline 149.58
    1,3-propanediol 242.38
    bromobenzene 196.63
    dibromomethane 347.74
    1,1,2,2-tetrachloroethane 471.68
    2-methyl-cyclohexyl acetate 121.23
    tetrabutyl urea 111.39
    diisobutyl methanol 92.17
    2-phenylethanol 163.81
    styrene 84.9
    dioctyl adipate 118.33
    dimethyl sulfate 161.84
    ethyl butyrate 170.21
    methyl lactate 139.86
    butyl lactate 131.54
    diethyl carbonate 117.36
    propanediol butyl ether 200.96
    triethyl orthoformate 115.28
    p-tert-butyltoluene 60.93
    methyl 4-tert-butylbenzoate 129.18
    morpholine 437.81
    tert-butylamine 171.25
    n-dodecanol 61.72
    dimethoxymethane 264.82
    ethylene carbonate 195.71
    cyrene 140.22
    2-ethoxyethyl acetate 181.8
    2-ethylhexyl acetate 152.67
    1,2,4-trichlorobenzene 209.3
    4-methylpyridine 282.15
    dibutyl ether 129.61
    2,6-dimethyl-4-heptanol 92.17
    DEF 287.39
    dimethyl isosorbide 299.25
    tetrachloroethylene 342.76
    eugenol 161.37
    triacetin 175.16
    span 80 207.54
    1,4-butanediol 101.55
    1,1-dichloroethane 329.08
    2-methyl-1-pentanol 127.03
    methyl formate 229.88
    2-methyl-1-butanol 162.12
    n-decane 22.03
    butyronitrile 223.81
    3,7-dimethyl-1-octanol 119.2
    1-chlorooctane 79.41
    1-chlorotetradecane 36.6
    n-nonane 22.35
    undecane 17.84
    tert-butylcyclohexane 30.5
    cyclooctane 21.96
    cyclopentanol 233.06
    tetrahydropyran 337.27
    tert-amyl methyl ether 113.87
    2,5,8-trioxanonane 353.94
    1-hexene 124.6
    2-isopropoxyethanol 131.81
    2,2,2-trifluoroethanol 120.82
    methyl butyrate 189.81

    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
Lilac, White, Picked Flower Headspace 2 Syringa vulgaris L., fam. Oleaceae 0.02%
Ambarella fruit Spondias cytherea Sonnerat (Ambarella), fam. Anacardiaceae 0.14%
Tamarind 3 fruit Tamarindus indica L., fam. Leguminosae 0.1%
Artemisia verlotiorum (France) Artemisia verlotiorum Lamotte, fam. Asteraceae (Compositae) 0.01%
Guava fruit (Cuba) 91770-12-6 Psidium guajava L., fam. Myrtaceae 0.01%
Soursop, wild fruit Annona montana Macf., fam. Annonaceae 0.3%