2-Methylbutyraldehyde

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    96-17-3

    Molecular formula
    C5H10O

    SMILES
    CCC(C)C=O

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Environmental Hazard
    Environmental

    Retention indicies (RI)

    • DB5: 658.25
    • Carbowax: 915.33

  • Odor profile

    Fruity 90.41%
    Green 85.48%
    Pungent 66.81%
    Ethereal 65.63%
    Fresh 61.83%
    Cocoa 59.63%
    Fatty 54.56%
    Cheesy 51.41%
    Aldehydic 51.34%
    Chocolate 48.46%

    Scent© AI

  • Properties

    XLogP3-AA
    1.1

    pKa est.
    7.33 (neutral)

    Molecular weight
    86.13 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • 91.00 °C. @ 760.00 mm Hg

    Boiling point

    • 90.00 to 93.00 °C. @ 760.00 mm Hg

    Flash point est.
    6.37 ˚C

  • Synonyms

    • 2-Methylbutyraldehyde
    • 2-METHYLBUTANAL
    • 96-17-3
    • Butanal, 2-methyl-
    • 2-Formylbutane
    • 2-Methylbutyric aldehyde
    • 2-Ethylpropanal
    • Butyraldehyde, 2-methyl-
    • Methylethylacetaldehyde
    • 2-Methyl-1-butanal
    • Acetaldehyde, ethylmethyl-
    • 2-methyl butyraldehyde
    • alpha-Methylbutanal
    • Methyl ethyl acetaldehyde
    • NSC 77077
    • .alpha.-Methylbutanal
    • alpha-Methylbutyraldehyde
    • FEMA No. 2691
    • alpha-2-Methyl-n-butanal
    • .alpha.-Methylbutyraldehyde
    • alpha-Methylbutyric aldehyde
    • CCRIS 2944
    • (RS)-2-Methylbutanal
    • 2-Methylbutyraldehyde (natural)
    • 2-methyl butanal
    • EINECS 202-485-6
    • MFCD00006984
    • (+/-)-2-methylbutyraldehyde
    • BRN 1633540
    • DTXSID2021818
    • CHEBI:16182
    • AI3-33276
    • 47H597M1YY
    • NSC-77077
    • (+/-)-2-Methylbutanal
    • .alpha.-Methylbutyric aldehyde
    • DTXCID201818
    • 2-METHYL BUTANAL [FCC]
    • ACETALDEHYDE, METHYLETHYL-
    • EC 202-485-6
    • 3-01-00-02813 (Beilstein Handbook Reference)
    • 2-METHYLBUTYRALDEHYDE [FHFI]
    • CAS-96-17-3
    • 2-Methyl-Butanal
    • 2methylbutanal
    • 2Ethylpropanal
    • 2Formylbutane
    • UNII-47H597M1YY
    • 2Methyl1butanal
    • alphaMethylbutanal
    • Butanal, 2methyl
    • alpha2Methylnbutanal
    • UN3371
    • 2-methylbutan-1-al
    • sec-C4H9CHO
    • 2-methyl-butyraldehyde
    • alphaMethylbutyraldehyde
    • 2Methylbutyric aldehyde
    • Butyraldehyde, 2methyl
    • Acetaldehyde, ethylmethyl
    • alphaMethylbutyric aldehyde
    • 2-Methylbutyraldehyde, 95%
    • (.+/-.)-2-Methylbutanal
    • WLN: VHY2&1
    • 2Methylbutyraldehyde (natural)
    • CHEMBL2270060
    • NSC77077
    • STR03931
    • Tox21_201242
    • Tox21_302866
    • 2-Methylbutyraldehyde, >=95%, FG
    • 2-Methylbutyraldehyde, natural, 98%
    • AKOS009107038
    • FM31585
    • HY-W020678
    • NCGC00249003-01
    • NCGC00256324-01
    • NCGC00258794-01
    • 2-Methylbutyraldehyde, analytical standard
    • 57456-98-1
    • DB-057627
    • M0166
    • NS00005134
    • EN300-26307
    • C02223
    • F71422
    • Q15633241
    • 202-485-6

  • Applications

    2-Methylbutyraldehyde (also known as isovaleraldehyde, CAS 96-17-3) is a colorless liquid with a sharp odor widely employed as a fruity, caramel-like flavor and fragrance ingredient in food, confectionery and beverage formulations; it serves as a key intermediate for synthesizing esters, higher alcohols, surfactants and complex aroma molecules used in fine perfumery; it is an important building block in the manufacture of sedatives, B-group vitamins and various anti-inflammatory pharmaceutical APIs; it participates in the production of agrochemicals, feed additives and pheromones; in materials science it is converted into polymers, alkyd resins, plasticizers, lubricants and rubber cross-linking agents through Schiff-base, aldol or acetal reactions; the compound is also encountered in organic laboratories as an alkylating reagent, calibration standard for atmospheric aldehyde analysis, isotopic tracer, and as a model substrate in kinetic studies of aldehyde oxidation mechanisms.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 362.33
    methanol 337.56
    isopropanol 284.62
    water 2.79
    ethyl acetate 265.17
    n-propanol 284.26
    acetone 264.65
    n-butanol 272.05
    acetonitrile 298.64
    DMF 184.03
    toluene 65.28
    isobutanol 222.99
    1,4-dioxane 350.79
    methyl acetate 258.57
    THF 417.07
    2-butanone 260.86
    n-pentanol 206.38
    sec-butanol 272.04
    n-hexane 56.4
    ethylene glycol 87.01
    NMP 321.77
    cyclohexane 58.18
    DMSO 267.42
    n-butyl acetate 406.63
    n-octanol 154.99
    chloroform 867.65
    n-propyl acetate 215.37
    acetic acid 661.48
    dichloromethane 620.71
    cyclohexanone 422.92
    propylene glycol 132.04
    isopropyl acetate 155.87
    DMAc 156.46
    2-ethoxyethanol 212.63
    isopentanol 265.81
    n-heptane 44.54
    ethyl formate 191.01
    1,2-dichloroethane 315.62
    n-hexanol 342.44
    2-methoxyethanol 304.45
    isobutyl acetate 149.03
    tetrachloromethane 202.81
    n-pentyl acetate 202.84
    transcutol 1097.86
    n-heptanol 162.46
    ethylbenzene 64.65
    MIBK 130.54
    2-propoxyethanol 356.27
    tert-butanol 364.32
    MTBE 200.23
    2-butoxyethanol 242.91
    propionic acid 440.26
    o-xylene 67.68
    formic acid 197.08
    diethyl ether 153.83
    m-xylene 57.48
    p-xylene 108.71
    chlorobenzene 216.11
    dimethyl carbonate 50.0
    n-octane 20.25
    formamide 197.43
    cyclopentanone 444.91
    2-pentanone 192.5
    anisole 141.25
    cyclopentyl methyl ether 185.01
    gamma-butyrolactone 554.17
    1-methoxy-2-propanol 219.81
    pyridine 353.71
    3-pentanone 126.65
    furfural 498.98
    n-dodecane 14.66
    diethylene glycol 251.8
    diisopropyl ether 63.47
    tert-amyl alcohol 313.07
    acetylacetone 210.66
    n-hexadecane 16.05
    acetophenone 155.68
    methyl propionate 150.41
    isopentyl acetate 364.84
    trichloroethylene 798.16
    n-nonanol 133.31
    cyclohexanol 248.53
    benzyl alcohol 141.71
    2-ethylhexanol 246.52
    isooctanol 152.44
    dipropyl ether 160.72
    1,2-dichlorobenzene 221.35
    ethyl lactate 106.92
    propylene carbonate 346.33
    n-methylformamide 190.11
    2-pentanol 190.54
    n-pentane 33.91
    1-propoxy-2-propanol 346.9
    1-methoxy-2-propyl acetate 257.23
    2-(2-methoxypropoxy) propanol 260.13
    mesitylene 44.09
    ε-caprolactone 398.38
    p-cymene 83.18
    epichlorohydrin 437.07
    1,1,1-trichloroethane 454.32
    2-aminoethanol 178.86
    morpholine-4-carbaldehyde 315.53
    sulfolane 527.59
    2,2,4-trimethylpentane 30.03
    2-methyltetrahydrofuran 414.86
    n-hexyl acetate 273.94
    isooctane 23.58
    2-(2-butoxyethoxy)ethanol 346.27
    sec-butyl acetate 150.56
    tert-butyl acetate 176.54
    decalin 35.89
    glycerin 178.02
    diglyme 502.6
    acrylic acid 383.7
    isopropyl myristate 102.65
    n-butyric acid 543.39
    acetyl acetate 185.69
    di(2-ethylhexyl) phthalate 110.96
    ethyl propionate 152.2
    nitromethane 604.93
    1,2-diethoxyethane 298.68
    benzonitrile 259.92
    trioctyl phosphate 83.97
    1-bromopropane 201.3
    gamma-valerolactone 493.65
    n-decanol 96.91
    triethyl phosphate 103.23
    4-methyl-2-pentanol 126.88
    propionitrile 236.71
    vinylene carbonate 321.71
    1,1,2-trichlorotrifluoroethane 436.59
    DMS 168.97
    cumene 66.81
    2-octanol 119.98
    2-hexanone 212.91
    octyl acetate 132.53
    limonene 123.14
    1,2-dimethoxyethane 277.13
    ethyl orthosilicate 104.46
    tributyl phosphate 113.82
    diacetone alcohol 219.46
    N,N-dimethylaniline 96.96
    acrylonitrile 299.28
    aniline 154.1
    1,3-propanediol 249.5
    bromobenzene 189.76
    dibromomethane 416.35
    1,1,2,2-tetrachloroethane 602.62
    2-methyl-cyclohexyl acetate 209.49
    tetrabutyl urea 113.85
    diisobutyl methanol 129.84
    2-phenylethanol 207.54
    styrene 83.03
    dioctyl adipate 156.37
    dimethyl sulfate 90.37
    ethyl butyrate 255.81
    methyl lactate 99.5
    butyl lactate 192.64
    diethyl carbonate 167.64
    propanediol butyl ether 245.66
    triethyl orthoformate 165.43
    p-tert-butyltoluene 76.04
    methyl 4-tert-butylbenzoate 170.88
    morpholine 395.87
    tert-butylamine 245.17
    n-dodecanol 73.62
    dimethoxymethane 89.15
    ethylene carbonate 247.55
    cyrene 168.37
    2-ethoxyethyl acetate 235.01
    2-ethylhexyl acetate 263.55
    1,2,4-trichlorobenzene 257.22
    4-methylpyridine 274.94
    dibutyl ether 166.86
    2,6-dimethyl-4-heptanol 129.84
    DEF 183.0
    dimethyl isosorbide 363.26
    tetrachloroethylene 466.15
    eugenol 203.66
    triacetin 240.87
    span 80 266.84
    1,4-butanediol 103.62
    1,1-dichloroethane 377.82
    2-methyl-1-pentanol 218.5
    methyl formate 142.54
    2-methyl-1-butanol 245.54
    n-decane 25.75
    butyronitrile 275.26
    3,7-dimethyl-1-octanol 182.38
    1-chlorooctane 100.56
    1-chlorotetradecane 38.24
    n-nonane 26.97
    undecane 19.03
    tert-butylcyclohexane 40.74
    cyclooctane 17.49
    cyclopentanol 269.31
    tetrahydropyran 354.48
    tert-amyl methyl ether 148.3
    2,5,8-trioxanonane 345.95
    1-hexene 154.05
    2-isopropoxyethanol 176.55
    2,2,2-trifluoroethanol 211.56
    methyl butyrate 240.37

    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
Cardamom (Costa Rica) 8000-66-6 Elettaria cardamomum (L.) Maton, fam. Zingiberaceae 0.01%
Myrtle leaf (Morocco) 1 8008-46-6 Myrtus communis L., fam. Myrtaceae 0.1%
Peppermint (USA) 3 8006-90-4 Mentha piperita L., fam. Lamiaceae (Labiatae) 0.01%
Peppermint (Greece) 1 8006-90-4 Mentha piperita L., fam. Lamiaceae (Labiatae) 0.05%
Peppermint (Greece) 2 8006-90-4 Mentha piperita L., fam. Lamiaceae (Labiatae) 0.05%
Spearmint, scotch (USA) 1 Mentha gracilis Sole, fam. Lamiaceae (Labiatae) 0.05%
Truffle, black (Perigord) Tuber melanosporum, fam. Ascomycetae 4.0%
Tamarind 1 dried fruit Tamarindus indica L., fam. Leguminosae 1.61%
Rose (Bulgaria) 2 8007-01-0 Rosa damascena Mill., fam. Rosaceae 0.01%
Daylily, Headspace Living Flower 2 Hemerocallis, ssp. Satin Glass, fam. Liliaceae 3.26%
Oregano, mexican (U.S.A.) 2 Lippia graveolens HBK., fam. Verbenaceae 0.01%
Zizyphus jujuba fruit (Malaysia) Zizyphus jujuba Mill. var. inermis, fam. Rhamnaceae 0.16%
Truffle, white (Italy) Tuber magnatum Pico, fam. Ascomycetae 3.0%
Cyphomandra betacea fruit Cyphomandra betacea Sendtn., fam. Solanaceae (tree tomato, tamarillo) 0.01%
Chicory root, roasted 1b 68650-43-1 Cichorium intybus L., fam. Asteraceae (Compositae) 0.23%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 2.4%
Truffle, Asian Tuber indicum Cooke et Mass. (T. himalayense Zhang-Minter),fam.Ascomycetae 4.0%
Peppermint (Mexico) 8006-90-4 Mentha piperita L., fam. Lamiaceae (Labiatae) 0.01%
Calamintha nepeta (France) Calamintha nepeta (L.) Savi ssp. nepeta, fam. Lamiaceae (Labiatae) 0.01%