2-Methyl-2-pentenal

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  • Identifiers

    CAS number
    623-36-9

    Molecular formula
    C6H10O

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

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 896.0
    • Carbowax: 1140.0

  • Odor profile

    Green 92.58%
    Fruity 88.14%
    Pungent 66.0%
    Fresh 53.81%
    Aldehydic 51.38%
    Sharp 48.19%
    Ethereal 46.8%
    Apple 46.14%
    Fatty 44.21%
    Grassy 44.1%

    Scent© AI

  • Properties

    XLogP3-AA
    1.4

    pKa est.
    7.91 (neutral)

    Molecular weight
    98.14 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Boiling point est.
    148°C

    Flash point est.
    28.79 ˚C

    Solubility expt.

    • Insoluble in water; soluble in ether, benzene, methanol
    • soluble (in ethanol)

  • Synonyms

    • 2-METHYL-2-PENTENAL
    • 623-36-9
    • 14250-96-5
    • (E)-2-methylpent-2-enal
    • (E)-2-Methyl-2-pentenal
    • 2-Methylpent-2-enal
    • 2-Pentenal, 2-methyl-
    • 2-Pentenal, 2-methyl-, (2E)-
    • 2-Methyl-3-ethylacrolein
    • NSC 9464
    • trans-2-Methyl-2-pentenal
    • MFCD00006978
    • 2-Methyl-2-penten-1-al
    • 2-Methyl-2-pentenal, (2E)-
    • .alpha.-Methyl-.beta.-ethylacrolein
    • 2-Methyl-2-pentene-1-al
    • 2-methyl-(E)-2-pentenal
    • (2E)-2-methylpent-2-enal
    • 2,4-Dimethylcrotonaldehyde
    • 98QAG1U530
    • .beta.-Ethyl-.alpha.-methylacrolein
    • alpha-Methyl-beta-ethylacrolein
    • beta-Ethyl-alpha-methylacrolein
    • FEMA No. 3194
    • (2E)-2-Methyl-2-pentenal
    • EINECS 210-789-5
    • DTXSID3052301
    • BRN 0506124
    • UNII-947O3MC76M
    • UNII-98QAG1U530
    • NSC9464
    • EC 210-789-5
    • WLN: VHY1&U3
    • (E)-2-methyl-pent-2-enal
    • 2-Methyl-2-pentenal, 97%
    • CHEMBL2270062
    • DTXCID0030873
    • DTXSID90884735
    • 947O3MC76M
    • NSC-9464
    • STR04187
    • FEMA NO. 3194, E-
    • Tox21_303885
    • 2-Methyl-2-pentenal, >=97%, FG
    • AKOS015899936
    • NCGC00357143-01
    • 2-Methyl-2-pentenal, analytical standard
    • CAS-623-36-9
    • CS-0359335
    • M0893
    • EN300-381207
    • A833721
    • Q27272137

  • Applications

    2-Methyl-2-pentenal (CAS 623-36-9) is an unsaturated aldehyde with a characteristic fruity odor that serves as an intermediate for the synthesis of flavors—imparting green-apple, pear and herbal notes in fragrances and food additives—and functions as a key building block in pharmaceutical manufacturing (e.g., precursor to pyrimidine derivatives, vitamins, and semi-synthetic antibiotics), agrochemicals, corrosion inhibitors, surface-treatment additives, ring-opening agents for polyester resins, as well as a model substrate for studying Michael addition, Mannich, and selective oxidation reactions in both laboratory and industrial organic chemistry.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 618.35
    methanol 818.46
    isopropanol 405.62
    water 1.87
    ethyl acetate 432.4
    n-propanol 455.81
    acetone 424.98
    n-butanol 496.72
    acetonitrile 467.98
    DMF 439.96
    toluene 195.72
    isobutanol 322.47
    1,4-dioxane 692.45
    methyl acetate 399.51
    THF 645.16
    2-butanone 394.7
    n-pentanol 330.91
    sec-butanol 332.84
    n-hexane 129.3
    ethylene glycol 123.19
    NMP 484.64
    cyclohexane 124.17
    DMSO 383.81
    n-butyl acetate 624.14
    n-octanol 226.37
    chloroform 1200.31
    n-propyl acetate 320.17
    acetic acid 593.72
    dichloromethane 966.81
    cyclohexanone 559.27
    propylene glycol 123.84
    isopropyl acetate 234.95
    DMAc 259.35
    2-ethoxyethanol 340.65
    isopentanol 393.69
    n-heptane 94.25
    ethyl formate 294.01
    1,2-dichloroethane 529.29
    n-hexanol 565.88
    2-methoxyethanol 520.15
    isobutyl acetate 198.62
    tetrachloromethane 313.86
    n-pentyl acetate 279.95
    transcutol 1508.71
    n-heptanol 225.8
    ethylbenzene 136.49
    MIBK 210.18
    2-propoxyethanol 582.98
    tert-butanol 508.51
    MTBE 397.31
    2-butoxyethanol 338.02
    propionic acid 412.12
    o-xylene 129.23
    formic acid 216.18
    diethyl ether 435.99
    m-xylene 139.37
    p-xylene 165.46
    chlorobenzene 332.8
    dimethyl carbonate 91.08
    n-octane 37.87
    formamide 207.44
    cyclopentanone 567.96
    2-pentanone 344.72
    anisole 244.84
    cyclopentyl methyl ether 357.75
    gamma-butyrolactone 661.96
    1-methoxy-2-propanol 330.78
    pyridine 498.71
    3-pentanone 227.55
    furfural 581.99
    n-dodecane 27.03
    diethylene glycol 380.02
    diisopropyl ether 135.8
    tert-amyl alcohol 406.14
    acetylacetone 301.44
    n-hexadecane 30.4
    acetophenone 224.98
    methyl propionate 253.75
    isopentyl acetate 498.12
    trichloroethylene 1038.62
    n-nonanol 191.44
    cyclohexanol 359.69
    benzyl alcohol 204.18
    2-ethylhexanol 355.13
    isooctanol 179.1
    dipropyl ether 319.07
    1,2-dichlorobenzene 302.13
    ethyl lactate 128.6
    propylene carbonate 385.07
    n-methylformamide 299.78
    2-pentanol 305.15
    n-pentane 99.0
    1-propoxy-2-propanol 449.32
    1-methoxy-2-propyl acetate 351.53
    2-(2-methoxypropoxy) propanol 308.41
    mesitylene 99.92
    ε-caprolactone 500.07
    p-cymene 126.29
    epichlorohydrin 632.97
    1,1,1-trichloroethane 633.61
    2-aminoethanol 237.77
    morpholine-4-carbaldehyde 522.11
    sulfolane 591.06
    2,2,4-trimethylpentane 51.65
    2-methyltetrahydrofuran 610.03
    n-hexyl acetate 385.03
    isooctane 43.4
    2-(2-butoxyethoxy)ethanol 438.17
    sec-butyl acetate 212.38
    tert-butyl acetate 263.91
    decalin 63.25
    glycerin 170.53
    diglyme 684.26
    acrylic acid 327.37
    isopropyl myristate 137.72
    n-butyric acid 572.36
    acetyl acetate 232.76
    di(2-ethylhexyl) phthalate 133.25
    ethyl propionate 235.05
    nitromethane 617.69
    1,2-diethoxyethane 555.88
    benzonitrile 359.96
    trioctyl phosphate 100.85
    1-bromopropane 439.9
    gamma-valerolactone 630.54
    n-decanol 137.82
    triethyl phosphate 125.02
    4-methyl-2-pentanol 171.82
    propionitrile 395.14
    vinylene carbonate 350.88
    1,1,2-trichlorotrifluoroethane 464.99
    DMS 228.52
    cumene 103.19
    2-octanol 158.14
    2-hexanone 327.8
    octyl acetate 178.14
    limonene 198.46
    1,2-dimethoxyethane 518.95
    ethyl orthosilicate 136.56
    tributyl phosphate 129.24
    diacetone alcohol 279.86
    N,N-dimethylaniline 155.98
    acrylonitrile 437.22
    aniline 250.88
    1,3-propanediol 338.74
    bromobenzene 349.37
    dibromomethane 698.74
    1,1,2,2-tetrachloroethane 715.66
    2-methyl-cyclohexyl acetate 237.53
    tetrabutyl urea 151.25
    diisobutyl methanol 172.86
    2-phenylethanol 278.81
    styrene 171.87
    dioctyl adipate 180.38
    dimethyl sulfate 133.39
    ethyl butyrate 338.73
    methyl lactate 125.64
    butyl lactate 202.93
    diethyl carbonate 207.22
    propanediol butyl ether 282.02
    triethyl orthoformate 215.45
    p-tert-butyltoluene 117.56
    methyl 4-tert-butylbenzoate 200.84
    morpholine 687.8
    tert-butylamine 366.03
    n-dodecanol 103.29
    dimethoxymethane 260.24
    ethylene carbonate 286.36
    cyrene 195.95
    2-ethoxyethyl acetate 343.69
    2-ethylhexyl acetate 380.95
    1,2,4-trichlorobenzene 328.55
    4-methylpyridine 479.15
    dibutyl ether 297.9
    2,6-dimethyl-4-heptanol 172.86
    DEF 353.7
    dimethyl isosorbide 439.82
    tetrachloroethylene 565.77
    eugenol 233.38
    triacetin 260.85
    span 80 287.67
    1,4-butanediol 147.8
    1,1-dichloroethane 650.29
    2-methyl-1-pentanol 301.79
    methyl formate 232.6
    2-methyl-1-butanol 365.63
    n-decane 47.6
    butyronitrile 496.46
    3,7-dimethyl-1-octanol 223.74
    1-chlorooctane 169.79
    1-chlorotetradecane 64.0
    n-nonane 50.24
    undecane 34.34
    tert-butylcyclohexane 68.14
    cyclooctane 43.28
    cyclopentanol 338.0
    tetrahydropyran 656.34
    tert-amyl methyl ether 277.42
    2,5,8-trioxanonane 442.57
    1-hexene 328.06
    2-isopropoxyethanol 258.61
    2,2,2-trifluoroethanol 169.25
    methyl butyrate 340.17

    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
Onion 8002-72-0 Allium cepa L., fam. Liliaceae 1.0%
Onion (shallot) 8002-72-0 Allium cepa L., Aggregatum g., fam. Liliaceae 2.15%
Apple flower Malus arnoldiana (Rehd) Sarg. var. Redgold, fam. Rosaceae 0.01%
Onion, welsh 8002-72-0 Allium fistulosum L. var. Maichuon, fam. Liliaceae 0.16%
Scallion Allium fistulosum L. var. Caespitosum, fam. Liliaceae 0.32%
Mustard seed (China) 1 8007-40-7 Brassica juncea (L.) Czern. et Coss., fam. Brassicaceae (Crucifereae) 0.96%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 0.09%
Adenocalymma alliaceum (Brazil) 1a leaf Adenocalymma alliaceum Miers, fam. Bignoniaceae 0.1%
Asafoetida headspace 9000-04-8 Ferula assafoetida L., fam. Apiaceae (Umbelliferae) 0.11%
Mango (Cameroon) headspace of ripe fruit 90063-86-0 Mangifera indica L., fam. Anacardiaceae 0.08%
Papaya (Cameroon) headspace of ripe fruit Carica papaya L., 0.01%