Senecialdehyde

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    107-86-8

    Molecular formula
    C5H8O

    SMILES
    CC(=CC=O)C

    Safety labels

    Flammable
    Flammable

    Corrosive
    Corrosive

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

    Retention indicies (RI)

    • Carbowax: 1217.5

  • Odor profile

    Fruity 76.53%
    Spicy 71.39%
    Sweet 68.92%
    Pungent 67.97%
    Nutty 57.23%
    Almond 54.71%
    Sharp 52.08%
    Herbal 51.17%
    Green 51.01%
    Cherry 48.6%

    Scent© AI

  • Properties

    XLogP3-AA
    1.2

    Molecular weight
    84.12 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -20 °C

    Boiling point

    • 134 °C
    • 136 °C

    Flash point est.
    14.1 ˚C

    Flash point expt.

    • 37 °C

    Solubility expt.

    • slightly
    • Solubility in water, g/100ml at 20 °C: 11 (good)
    • Slightly soluble in water; soluble in fats
    • soluble (in ethanol)

  • Synonyms

    • 3-Methyl-2-butenal
    • 107-86-8
    • 3-Methylbut-2-enal
    • 3-Methylcrotonaldehyde
    • Senecialdehyde
    • Prenal
    • 3,3-Dimethylacrolein
    • Senecioaldehyde
    • 2-BUTENAL, 3-METHYL-
    • Crotonaldehyde, 3-methyl-
    • beta,beta-Dimethylacrolein
    • beta-Methylcrotonaldehyde
    • 3-methyl-2-buten-1-al
    • 3,3-Dimethyl-acrylaldehyde
    • beta,beta-Dimethylacrylic aldehyde
    • FEMA No. 3646
    • 3,3-Dimethylacrylaldehyde
    • .beta.-Methylcrotonaldehyde
    • .beta.,.beta.-Dimethylacrolein
    • NSC 149164
    • 3-methyl-2-butenaldehyde
    • EINECS 203-527-6
    • MFCD00010291
    • DTXSID8029606
    • CHEBI:15825
    • 3-methyl-but-2-enal
    • 2JZ2B60W76
    • 90467-71-3
    • NSC-149164
    • SENECIALDEHYDE [MI]
    • .beta.,.beta.-Dimethylacrylic aldehyde
    • DTXCID509606
    • 2-METHYL-2-BUTEN-4-AL
    • EC 203-527-6
    • 3-METHYL-2-BUTENAL [FHFI]
    • Butenal, 3-methyl-
    • UNII-2JZ2B60W76
    • 3-methylbutenal
    • dimethylacroleine
    • p-renal
    • 3-Methylbuta-1,2-dien-1-ol
    • dimethyl acroleine
    • 3,3-dimethyl-acrolein
    • 3-methyl-crotonaldehyde
    • bmse000474
    • 3-methyl-but-2-en-1-al
    • 3-Methyl-2-butenal, 97%
    • 3-Methylcrotonaldehyde, 97%
    • 3,3-Dimethylacrolein; 3-Methylcrotonaldehyde; Prenal
    • CHEMBL453815
    • Crotonaldehyde, 3-methyl-(8CI)
    • DTXSID30756462
    • 3-METHYL-(E)-2-BUTENAL
    • Crotonaldehyde, 3-methyl- (8CI)
    • Tox21_200149
    • NSC149164
    • 3-Methyl-2-butenal, >=97%, FG
    • AKOS007930505
    • NCGC00248542-01
    • NCGC00257703-01
    • CAS-107-86-8
    • HY-34409
    • 3-Methylcrotonaldehyde, analytical standard
    • DB-003409
    • M0770
    • NS00008750
    • EN300-55189
    • C07330
    • A801771
    • Q27098245
    • 203-527-6

  • Applications

    3-Methyl-2-butenal (also known as 3-methylcrotonaldehyde, CAS 107-86-8) is an α,β-unsaturated aldehyde with a characteristic fruity-herbal odour that is widely employed as a flavouring ingredient in food, beverages, tobacco and perfumery to impart green-apple, caramel or freshly-cut-grass nuances; moreover, thanks to its highly reactive carbonyl group and internal C=C bond, it serves as a versatile intermediate for the synthesis of vitamin A, isoprenoid derivatives, natural aroma compounds (e.g. citral, ionones), anti-inflammatory or antimicrobial pharmaceuticals, and is exploited as a co-monomer/initiator to tailor the properties of acrylic and polyurethane resins, an odour marker in the gas industry, as well as a reference standard for studying aldehyde oxidation mechanisms in food safety and environmental science.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 141.69
    methanol 171.91
    isopropanol 105.07
    water 10.67
    ethyl acetate 90.68
    n-propanol 115.77
    acetone 124.71
    n-butanol 94.88
    acetonitrile 102.76
    DMF 148.23
    toluene 20.39
    isobutanol 82.36
    1,4-dioxane 152.46
    methyl acetate 111.67
    THF 206.08
    2-butanone 103.62
    n-pentanol 48.65
    sec-butanol 103.1
    n-hexane 26.1
    ethylene glycol 75.9
    NMP 226.93
    cyclohexane 28.99
    DMSO 92.23
    n-butyl acetate 79.44
    n-octanol 73.43
    chloroform 277.09
    n-propyl acetate 52.58
    acetic acid 328.03
    dichloromethane 149.49
    cyclohexanone 138.18
    propylene glycol 110.39
    isopropyl acetate 51.6
    DMAc 137.65
    2-ethoxyethanol 77.53
    isopentanol 64.25
    n-heptane 29.64
    ethyl formate 58.04
    1,2-dichloroethane 78.65
    n-hexanol 108.71
    2-methoxyethanol 157.99
    isobutyl acetate 37.79
    tetrachloromethane 57.32
    n-pentyl acetate 49.62
    transcutol 309.95
    n-heptanol 65.42
    ethylbenzene 21.71
    MIBK 48.9
    2-propoxyethanol 148.8
    tert-butanol 139.12
    MTBE 67.82
    2-butoxyethanol 95.61
    propionic acid 188.72
    o-xylene 27.39
    formic acid 113.84
    diethyl ether 65.32
    m-xylene 22.77
    p-xylene 32.79
    chlorobenzene 55.17
    dimethyl carbonate 44.79
    n-octane 11.03
    formamide 93.08
    cyclopentanone 174.27
    2-pentanone 70.18
    anisole 58.77
    cyclopentyl methyl ether 95.11
    gamma-butyrolactone 214.91
    1-methoxy-2-propanol 132.49
    pyridine 90.66
    3-pentanone 69.48
    furfural 164.75
    n-dodecane 10.06
    diethylene glycol 123.25
    diisopropyl ether 26.05
    tert-amyl alcohol 124.71
    acetylacetone 89.78
    n-hexadecane 10.56
    acetophenone 60.68
    methyl propionate 86.62
    isopentyl acetate 72.04
    trichloroethylene 188.35
    n-nonanol 65.72
    cyclohexanol 100.48
    benzyl alcohol 50.45
    2-ethylhexanol 73.14
    isooctanol 53.74
    dipropyl ether 68.15
    1,2-dichlorobenzene 66.11
    ethyl lactate 55.57
    propylene carbonate 134.21
    n-methylformamide 95.23
    2-pentanol 71.57
    n-pentane 20.89
    1-propoxy-2-propanol 127.36
    1-methoxy-2-propyl acetate 88.83
    2-(2-methoxypropoxy) propanol 119.92
    mesitylene 18.9
    ε-caprolactone 133.67
    p-cymene 32.95
    epichlorohydrin 140.42
    1,1,1-trichloroethane 124.49
    2-aminoethanol 119.8
    morpholine-4-carbaldehyde 175.22
    sulfolane 215.45
    2,2,4-trimethylpentane 15.19
    2-methyltetrahydrofuran 148.67
    n-hexyl acetate 98.8
    isooctane 10.86
    2-(2-butoxyethoxy)ethanol 147.8
    sec-butyl acetate 39.49
    tert-butyl acetate 65.64
    decalin 17.26
    glycerin 136.48
    diglyme 186.69
    acrylic acid 187.19
    isopropyl myristate 49.78
    n-butyric acid 155.58
    acetyl acetate 74.36
    di(2-ethylhexyl) phthalate 50.86
    ethyl propionate 58.56
    nitromethane 233.25
    1,2-diethoxyethane 69.43
    benzonitrile 59.22
    trioctyl phosphate 40.12
    1-bromopropane 55.44
    gamma-valerolactone 189.42
    n-decanol 51.53
    triethyl phosphate 44.4
    4-methyl-2-pentanol 43.54
    propionitrile 83.51
    vinylene carbonate 113.38
    1,1,2-trichlorotrifluoroethane 184.85
    DMS 79.97
    cumene 23.66
    2-octanol 45.99
    2-hexanone 52.82
    octyl acetate 65.68
    limonene 51.87
    1,2-dimethoxyethane 94.15
    ethyl orthosilicate 42.74
    tributyl phosphate 47.22
    diacetone alcohol 110.78
    N,N-dimethylaniline 43.93
    acrylonitrile 97.66
    aniline 57.6
    1,3-propanediol 118.71
    bromobenzene 42.64
    dibromomethane 108.65
    1,1,2,2-tetrachloroethane 168.49
    2-methyl-cyclohexyl acetate 73.1
    tetrabutyl urea 56.73
    diisobutyl methanol 46.51
    2-phenylethanol 73.07
    styrene 24.56
    dioctyl adipate 72.57
    dimethyl sulfate 68.83
    ethyl butyrate 65.11
    methyl lactate 83.16
    butyl lactate 65.98
    diethyl carbonate 54.25
    propanediol butyl ether 112.09
    triethyl orthoformate 53.63
    p-tert-butyltoluene 34.85
    methyl 4-tert-butylbenzoate 96.59
    morpholine 163.59
    tert-butylamine 93.39
    n-dodecanol 42.33
    dimethoxymethane 78.35
    ethylene carbonate 86.92
    cyrene 95.6
    2-ethoxyethyl acetate 63.8
    2-ethylhexyl acetate 57.45
    1,2,4-trichlorobenzene 86.54
    4-methylpyridine 69.91
    dibutyl ether 56.68
    2,6-dimethyl-4-heptanol 46.51
    DEF 81.22
    dimethyl isosorbide 158.22
    tetrachloroethylene 119.78
    eugenol 93.06
    triacetin 101.09
    span 80 129.64
    1,4-butanediol 47.3
    1,1-dichloroethane 108.45
    2-methyl-1-pentanol 44.91
    methyl formate 74.54
    2-methyl-1-butanol 72.79
    n-decane 14.42
    butyronitrile 63.71
    3,7-dimethyl-1-octanol 70.32
    1-chlorooctane 44.05
    1-chlorotetradecane 22.33
    n-nonane 14.37
    undecane 11.7
    tert-butylcyclohexane 19.14
    cyclooctane 10.62
    cyclopentanol 128.31
    tetrahydropyran 122.98
    tert-amyl methyl ether 63.35
    2,5,8-trioxanonane 151.48
    1-hexene 47.07
    2-isopropoxyethanol 59.49
    2,2,2-trifluoroethanol 135.65
    methyl butyrate 66.48

    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
Myrrh gum (headspace) 8016-37-3 Commiphora myrrha (Nees) Engler, fam. Burseraceae 2.23%