2-Ethyl-3-propylacrolein

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  • Identifiers

    CAS number
    645-62-5

    Molecular formula
    C8H14O

    SMILES
    CCC/C=C(\CC)/C=O

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Fruity 73.6%
    Green 63.96%
    Fatty 59.43%
    Pungent 44.56%
    Herbal 39.6%
    Nutty 37.97%
    Fresh 37.41%
    Cheesy 34.4%
    Apple 33.38%
    Ethereal 32.54%

     

    Flavor
    Green 74.92%
    Fatty 56.46%
    Fruity 55.3%
    Herbal 44.46%
    Fresh 41.17%
    Fat 40.43%
    Sweet 39.81%
    Spicy 38.32%
    Citrus 36.45%
    Vegetable 36.0%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.3

    pKa est.
    8.3 (weak base)

    Molecular weight
    126.2 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Fast

    Boiling point

    • 347 °F at 760 mmHg (NTP, 1992)
    • 175 °C

    Flash point

    • 62.59 ˚C est.
    • 155 °F (NTP, 1992)
    • 110 °F (NTP, 1992)
    • 155 °F OC

    Solubility expt.

    • less than 1 mg/mL at 70 °F (NTP, 1992)
    • less than 1 mg/mL at 70 °F (NTP, 1992)
    • SOLUBILITY IN WATER: 0.07 G/100 ML

  • Synonyms

    • 2-Ethyl-2-hexenal
    • 645-62-5
    • (E)-2-ethylhex-2-enal
    • 2-Ethylhex-2-enal
    • 2-Hexenal, 2-ethyl-
    • 2-ETHYL-3-PROPYLACROLEIN
    • (E)-2-Ethyl-2-hexenal
    • 64344-45-2
    • 2-Ethyl-2-hexen-1-al
    • Ethyl-2-hexenal
    • trans-2-Ethyl-2-hexenal
    • (2E)-2-ethylhex-2-enal
    • (2E)-2-Ethyl-2-hexenal
    • Acrolein, 2-ethyl-3-propyl-
    • CCRIS 4645
    • 2-Ethyl-3-propyl acrolein
    • 2-Hexenal, 2-ethyl-, (2E)-
    • Hexenal, 2-ethyl-
    • 2-Ethyl-3-propylacrylaldehyde
    • alpha-Ethyl-beta-propylacrolein
    • FEMA No. 4612
    • 2-Ethyl-2-hexenal, (2E)-
    • HSDB 1120
    • alpha-Ethyl-beta-N-propylacrolein
    • 2-Hexenal, 2-ethyl-, (E)-
    • NSC 4787
    • NSC-4787
    • .alpha.-Ethyl-.beta.-propylacrolein
    • EINECS 211-448-3
    • (E)-2-ethylhexenal
    • 3-Formylhept-3-ene
    • AI3-08105
    • 69YL9T443B
    • trans-2-ethylhex-2-enal
    • (E)-2-ethyl-3-propylacrolein
    • CHEBI:88838
    • (2E)-2-ethyl-3-propylacrolein
    • CHEBI:189405
    • EC 211-448-3
    • MFCD00006983
    • 2-Ethylhex-2-en-1-al
    • DTXCID605295
    • DTXSID4025296
    • 2Ethylhexenal
    • UNII-69YL9T443B
    • 2Ethyl2hexenal
    • 2Ethyl2hexen1al
    • e-2-ethylhexenal
    • .alpha.-Ethyl-.beta.-N-propylacrolein
    • 2Hexenal, 2ethyl
    • 26266-68-2
    • 2Ethyl3propylacrolein
    • 2Ethyl3propyl acrolein
    • alpha-Ethyl-2-hexenal
    • Acrolein, 2ethyl3propyl
    • ALPHA-ETHYLHEXENAL
    • 2Ethyl3propylacrylaldehyde
    • alphaEthylbetapropylacrolein
    • alphaEthylbetaNpropylacrolein
    • 2-ETHYLHEXEN-1-AL
    • (E)-2-ethyl-hex-2-enal
    • WLN: VHY2&U4
    • SCHEMBL366896
    • DTXSID9025295
    • 2-Ethyl-2-hexenal, AldrichCPR
    • FEMA 4612
    • NSC4787
    • DTXCID601323308
    • CKB 1364
    • AKOS006227765
    • AS-77084
    • NS00008081
    • D90438
    • EN300-6452603
    • Q27887011
    • 247-571-4

  • Applications

    2-Ethyl-2-hexenal (CAS 645-62-5) is a highly reactive branched aldehyde widely employed as an intermediate in organic synthesis to produce 2-ethylhexanol, surfactants, plasticizers and specialty polymers; it also participates in fragrance and flavor manufacturing owing to its fruity odor, serves as a precursor for bio-active derivatives such as pheromone insecticides, synthetic vitamins or pharmaceuticals, and functions as a crosslinking agent in alkyd resins, corrosion-inhibiting additives, fuel improvers and coating modifiers that enhance adhesion, weather resistance and chemical durability, making it a versatile component across the chemical, materials, personal-care and agricultural industries.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1351.31
    methanol 870.21
    isopropanol 1301.92
    water 0.63
    ethyl acetate 1055.73
    n-propanol 1151.43
    acetone 1526.71
    n-butanol 1079.96
    acetonitrile 1599.05
    DMF 1556.78
    toluene 533.04
    isobutanol 944.09
    1,4-dioxane 1470.11
    methyl acetate 1031.8
    THF 1799.64
    2-butanone 1350.03
    n-pentanol 669.67
    sec-butanol 1078.07
    n-hexane 262.89
    ethylene glycol 150.45
    NMP 1455.8
    cyclohexane 513.8
    DMSO 1331.54
    n-butyl acetate 1488.38
    n-octanol 518.01
    chloroform 4064.96
    n-propyl acetate 782.03
    acetic acid 998.15
    dichloromethane 4018.55
    cyclohexanone 2139.86
    propylene glycol 261.46
    isopropyl acetate 540.35
    DMAc 750.32
    2-ethoxyethanol 549.59
    isopentanol 837.23
    n-heptane 265.43
    ethyl formate 979.38
    1,2-dichloroethane 2170.56
    n-hexanol 1121.53
    2-methoxyethanol 881.21
    isobutyl acetate 431.14
    tetrachloromethane 745.95
    n-pentyl acetate 672.88
    transcutol 1847.66
    n-heptanol 476.71
    ethylbenzene 340.6
    MIBK 494.79
    2-propoxyethanol 931.38
    tert-butanol 1227.26
    MTBE 816.03
    2-butoxyethanol 576.7
    propionic acid 952.12
    o-xylene 326.74
    formic acid 177.91
    diethyl ether 907.47
    m-xylene 342.74
    p-xylene 435.14
    chlorobenzene 1191.94
    dimethyl carbonate 230.41
    n-octane 103.88
    formamide 322.92
    cyclopentanone 1897.98
    2-pentanone 1008.41
    anisole 585.17
    cyclopentyl methyl ether 837.42
    gamma-butyrolactone 2070.01
    1-methoxy-2-propanol 708.5
    pyridine 1915.88
    3-pentanone 666.89
    furfural 1534.29
    n-dodecane 75.93
    diethylene glycol 480.29
    diisopropyl ether 260.11
    tert-amyl alcohol 901.38
    acetylacetone 773.95
    n-hexadecane 86.25
    acetophenone 576.4
    methyl propionate 685.79
    isopentyl acetate 1062.08
    trichloroethylene 3783.32
    n-nonanol 419.72
    cyclohexanol 1090.89
    benzyl alcohol 488.64
    2-ethylhexanol 700.38
    isooctanol 384.0
    dipropyl ether 704.33
    1,2-dichlorobenzene 1004.78
    ethyl lactate 276.45
    propylene carbonate 1223.71
    n-methylformamide 869.48
    2-pentanol 747.83
    n-pentane 256.52
    1-propoxy-2-propanol 876.14
    1-methoxy-2-propyl acetate 661.07
    2-(2-methoxypropoxy) propanol 469.26
    mesitylene 244.22
    ε-caprolactone 1544.38
    p-cymene 317.86
    epichlorohydrin 2059.01
    1,1,1-trichloroethane 2209.72
    2-aminoethanol 369.41
    morpholine-4-carbaldehyde 1120.67
    sulfolane 1983.65
    2,2,4-trimethylpentane 98.62
    2-methyltetrahydrofuran 1665.55
    n-hexyl acetate 925.34
    isooctane 94.79
    2-(2-butoxyethoxy)ethanol 623.66
    sec-butyl acetate 422.13
    tert-butyl acetate 495.91
    decalin 162.9
    glycerin 264.56
    diglyme 1151.93
    acrylic acid 676.66
    isopropyl myristate 339.55
    n-butyric acid 1440.37
    acetyl acetate 479.89
    di(2-ethylhexyl) phthalate 252.75
    ethyl propionate 526.38
    nitromethane 1505.7
    1,2-diethoxyethane 869.84
    benzonitrile 1149.57
    trioctyl phosphate 229.13
    1-bromopropane 1609.33
    gamma-valerolactone 1776.11
    n-decanol 303.38
    triethyl phosphate 274.39
    4-methyl-2-pentanol 348.4
    propionitrile 1330.42
    vinylene carbonate 1116.19
    1,1,2-trichlorotrifluoroethane 1073.06
    DMS 465.73
    cumene 241.28
    2-octanol 375.45
    2-hexanone 830.17
    octyl acetate 428.29
    limonene 525.56
    1,2-dimethoxyethane 1087.38
    ethyl orthosilicate 261.34
    tributyl phosphate 282.81
    diacetone alcohol 557.77
    N,N-dimethylaniline 355.66
    acrylonitrile 1501.0
    aniline 649.91
    1,3-propanediol 571.89
    bromobenzene 1286.43
    dibromomethane 2894.61
    1,1,2,2-tetrachloroethane 2599.64
    2-methyl-cyclohexyl acetate 503.02
    tetrabutyl urea 372.65
    diisobutyl methanol 367.04
    2-phenylethanol 577.64
    styrene 484.35
    dioctyl adipate 433.32
    dimethyl sulfate 358.42
    ethyl butyrate 844.45
    methyl lactate 292.87
    butyl lactate 462.33
    diethyl carbonate 486.6
    propanediol butyl ether 534.62
    triethyl orthoformate 460.97
    p-tert-butyltoluene 278.44
    methyl 4-tert-butylbenzoate 463.42
    morpholine 1797.4
    tert-butylamine 883.47
    n-dodecanol 234.58
    dimethoxymethane 590.89
    ethylene carbonate 910.51
    cyrene 357.32
    2-ethoxyethyl acetate 643.13
    2-ethylhexyl acetate 803.11
    1,2,4-trichlorobenzene 1049.96
    4-methylpyridine 1607.93
    dibutyl ether 648.17
    2,6-dimethyl-4-heptanol 367.04
    DEF 989.34
    dimethyl isosorbide 763.83
    tetrachloroethylene 1657.44
    eugenol 443.8
    triacetin 566.04
    span 80 502.37
    1,4-butanediol 248.08
    1,1-dichloroethane 2557.96
    2-methyl-1-pentanol 564.96
    methyl formate 611.76
    2-methyl-1-butanol 811.9
    n-decane 128.16
    butyronitrile 1627.81
    3,7-dimethyl-1-octanol 465.88
    1-chlorooctane 446.33
    1-chlorotetradecane 173.13
    n-nonane 137.59
    undecane 95.6
    tert-butylcyclohexane 151.44
    cyclooctane 129.95
    cyclopentanol 1202.68
    tetrahydropyran 1942.49
    tert-amyl methyl ether 500.72
    2,5,8-trioxanonane 695.85
    1-hexene 717.49
    2-isopropoxyethanol 417.56
    2,2,2-trifluoroethanol 238.58
    methyl butyrate 900.99

    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