Isobutyraldehyde

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  • Identifiers

    CAS number
    78-84-2

    Molecular formula
    C4H8O

    SMILES
    CC(C)C=O

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Retention indicies (RI)

    • DB5: 556.0
    • Carbowax: 800.0

  • Odor profile

    Fruity 86.13%
    Green 81.95%
    Fresh 64.04%
    Ethereal 63.97%
    Pungent 62.77%
    Aldehydic 54.67%
    Floral 49.99%
    Cocoa 48.82%
    Chocolate 44.39%
    Sharp 43.21%

    Scent© AI

    Odor threshold>

    • Odor Threshold Low: 0.14 [mmHg]. Odor Threshold High: 0.3 [mmHg]. [ICSC] Odor threshold (recognition) from CHEMINFO

  • Properties

    XLogP3-AA
    0.8

    Molecular weight
    72.11 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -85 °F (NTP, 1992)
    • -65.9 °C
    • -65 °C

    Boiling point

    • 147 °F at 760 mmHg (NTP, 1992)
    • 64 °C @ 760 mm Hg
    • Wt/gal: 6.55 lb; forms azeotrope with water containing 94% isobutyraldehyde; azeotrope BP: 59 °C @ 760 mm Hg; oxidizes slowly on exposure to air, forming isobutyric acid.
    • 63.00 °C. @ 760.00 mm Hg
    • 63-64 °C

    Flash point est.
    -14.62 ˚C

    Flash point expt.

    • -40 °F (NTP, 1992)
    • -25 °C
    • LESS THAN 20 °F (OPEN CUP)
    • -10.6 °C (Open cup)
    • -40 °F (closed cup)
    • -24 °C c.c.

    Solubility expt.

    • less than 1 mg/mL at 66 °F (NTP, 1992)
    • Miscible in ethanol, ether, carbon disulfide, acetone, benzene, toluene, and chloroform.
    • Slightly soluble in carbon tetrachloride
    • In water, 89,000 mg/l @ 25 °C.
    • 89 mg/mL at 25 °C
    • Solubility in water, g/100ml at 20 °C: 6.7 (moderate)
    • miscible with alcohol, ether; soluble in water 1 ml in 125 ml

  • Synonyms

    • ISOBUTYRALDEHYDE
    • 2-Methylpropanal
    • 78-84-2
    • Isobutanal
    • Isobutylaldehyde
    • 2-Methylpropionaldehyde
    • Propanal, 2-methyl-
    • Isobutyric aldehyde
    • Valine aldehyde
    • 2-Methyl-1-propanal
    • Isopropylaldehyde
    • Isopropylformaldehyde
    • Isobutaldehyde
    • Isobutyraldehyd
    • Methylpropanal
    • Isobutyral
    • Methyl propanal
    • Isobutyryl aldehyde
    • Isopropyl aldehyde
    • alpha-Methylpropionaldehyde
    • Isopropyl formaldehyde
    • isobutyl aldehyde
    • Propionaldehyde, 2-methyl-
    • ISO-BUTYRALDEHYDE
    • FEMA No. 2220
    • Isobutyraldehyde (natural)
    • NCI-C60968
    • NSC 6739
    • CCRIS 1101
    • HSDB 614
    • EINECS 201-149-6
    • .alpha.-Methylpropionaldehyde
    • UNII-C42E28168L
    • CHEBI:48943
    • iso-C3H7CHO
    • AI3-15311
    • 2-methyl-propionaldehyde
    • NSC-6739
    • 2-METHYL-PROPANAL
    • C42E28168L
    • ISOPROPYLCARBOXALDEHYDE
    • DTXSID9021635
    • EC 201-149-6
    • Isobutyraldehyde, 98%
    • ISOBUTYRALDEHYDE (USP-RS)
    • ISOBUTYRALDEHYDE [USP-RS]
    • Isobutyraldehyd [Czech]
    • isobutyl aldehy de
    • Butyric iso aldehyde
    • MFCD00006980
    • UN2045
    • isobutyraldehye
    • i-butyraldehyde
    • iso-butanal
    • i-butanal
    • 2-methypropanal
    • so-Butyl aldehyde
    • iso-butyl aldehyde
    • dimethylacetaldehyde
    • 2-FORMYLPROPANE
    • 2-methyl-propan-1-one
    • Isobutyraldehyde, >=99%
    • alpha -methylpropionaldehyde
    • Isobutyraldehyde, redistilled
    • ISOBUTYRALDEHYDE [MI]
    • Isobutyraldehyde, dry, 98%
    • 2-methylpropanal (isobutanal)
    • ISOBUTYRALDEHYDE [FCC]
    • WLN: VHY1&1
    • ISOBUTYRALDEHYDE [FHFI]
    • ISOBUTYRALDEHYDE [HSDB]
    • DTXCID201635
    • CHEMBL1404017
    • Isobutyraldehyde, >=98%, FG
    • FEMA 2220
    • Isobutyraldehyde 2-Methylpropanal
    • Isobutyraldehyde, >=98%, FCC
    • NSC6739
    • AAA07884
    • Isobutyraldehyde or isobutyl aldehyde
    • Isobutyraldehyde, analytical standard
    • Tox21_200024
    • BBL034648
    • STL264210
    • Isobutyraldehyde, natural, 96%, FG
    • AKOS000119887
    • UN 2045
    • CAS-78-84-2
    • NCGC00091788-01
    • NCGC00091788-02
    • NCGC00257578-01
    • BP-20619
    • Isobutyraldehyde, redistilled, >=99.5%
    • I0101
    • NS00004602
    • EN300-19563
    • C22919
    • A839508
    • Q418164
    • InChI=1/C4H8O/c1-4(2)3-5/h3-4H,1-2H
    • F2190-0633
    • Isobutyraldehyde or isobutyl aldehyde [UN2045] [Flammable liquid]
    • 201-149-6

  • Applications

    Isobutyraldehyde (IBAL, CAS 78-84-2) is a branched-chain aldehyde of considerable industrial importance that serves as a versatile intermediate: catalytic hydrogenation converts it to isobutanol for bio-gasoline blending, plasticizer esters, paints and printing inks; aldol condensation and oxo pathways transform it into neopentyl glycol used in unsaturated polyester resins, PVC heat stabilizers and high-performance alkyd coatings; in pharmaceutical synthesis IBAL provides the carbon backbone for valine derivatives, vitamin B5, cholesterol-lowering agents and antimicrobial building blocks; the agrochemical sector employs it as a precursor to imidazolinone herbicides, pyrethroid insecticides and plant growth regulators; furthermore, isobutyraldehyde is found in the manufacture of fruity flavor additives, caramel aroma compounds, animal feed supplements, viscosity improvers for lubricants and heat-resistant acrylic resins, underscoring its broad application spectrum from fuels, polymers and coatings to medicines, crop-protection agents and food additives.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 242.29
    methanol 316.84
    isopropanol 169.88
    water 10.98
    ethyl acetate 103.23
    n-propanol 185.88
    acetone 136.69
    n-butanol 187.55
    acetonitrile 139.51
    DMF 131.8
    toluene 36.13
    isobutanol 144.03
    1,4-dioxane 139.46
    methyl acetate 130.43
    THF 191.21
    2-butanone 132.82
    n-pentanol 119.06
    sec-butanol 170.18
    n-hexane 48.69
    ethylene glycol 101.35
    NMP 209.25
    cyclohexane 32.94
    DMSO 119.68
    n-butyl acetate 188.94
    n-octanol 131.77
    chloroform 445.96
    n-propyl acetate 98.51
    acetic acid 441.67
    dichloromethane 282.72
    cyclohexanone 183.7
    propylene glycol 120.26
    isopropyl acetate 73.43
    DMAc 132.2
    2-ethoxyethanol 135.05
    isopentanol 164.56
    n-heptane 43.5
    ethyl formate 102.34
    1,2-dichloroethane 130.27
    n-hexanol 205.46
    2-methoxyethanol 205.1
    isobutyl acetate 76.43
    tetrachloromethane 115.2
    n-pentyl acetate 112.44
    transcutol 467.5
    n-heptanol 124.29
    ethylbenzene 43.99
    MIBK 74.8
    2-propoxyethanol 212.81
    tert-butanol 195.74
    MTBE 110.59
    2-butoxyethanol 177.38
    propionic acid 246.4
    o-xylene 42.73
    formic acid 185.14
    diethyl ether 82.25
    m-xylene 33.52
    p-xylene 69.69
    chlorobenzene 85.57
    dimethyl carbonate 34.76
    n-octane 20.57
    formamide 137.09
    cyclopentanone 214.68
    2-pentanone 97.15
    anisole 81.51
    cyclopentyl methyl ether 100.51
    gamma-butyrolactone 246.4
    1-methoxy-2-propanol 145.01
    pyridine 138.58
    3-pentanone 74.37
    furfural 246.48
    n-dodecane 15.29
    diethylene glycol 167.9
    diisopropyl ether 35.78
    tert-amyl alcohol 202.77
    acetylacetone 100.16
    n-hexadecane 15.93
    acetophenone 99.35
    methyl propionate 80.15
    isopentyl acetate 183.47
    trichloroethylene 336.0
    n-nonanol 111.31
    cyclohexanol 145.33
    benzyl alcohol 86.6
    2-ethylhexanol 156.89
    isooctanol 104.58
    dipropyl ether 103.65
    1,2-dichlorobenzene 99.45
    ethyl lactate 76.69
    propylene carbonate 179.56
    n-methylformamide 115.46
    2-pentanol 128.33
    n-pentane 34.54
    1-propoxy-2-propanol 201.62
    1-methoxy-2-propyl acetate 122.95
    2-(2-methoxypropoxy) propanol 179.22
    mesitylene 27.89
    ε-caprolactone 188.1
    p-cymene 61.78
    epichlorohydrin 184.45
    1,1,1-trichloroethane 194.96
    2-aminoethanol 164.33
    morpholine-4-carbaldehyde 180.75
    sulfolane 267.74
    2,2,4-trimethylpentane 27.66
    2-methyltetrahydrofuran 185.69
    n-hexyl acetate 172.15
    isooctane 18.66
    2-(2-butoxyethoxy)ethanol 216.87
    sec-butyl acetate 75.77
    tert-butyl acetate 93.26
    decalin 27.2
    glycerin 160.28
    diglyme 281.23
    acrylic acid 246.51
    isopropyl myristate 68.95
    n-butyric acid 272.24
    acetyl acetate 82.94
    di(2-ethylhexyl) phthalate 81.1
    ethyl propionate 78.35
    nitromethane 272.74
    1,2-diethoxyethane 131.33
    benzonitrile 123.11
    trioctyl phosphate 62.83
    1-bromopropane 106.23
    gamma-valerolactone 228.97
    n-decanol 80.68
    triethyl phosphate 70.34
    4-methyl-2-pentanol 83.68
    propionitrile 117.87
    vinylene carbonate 166.38
    1,1,2-trichlorotrifluoroethane 266.9
    DMS 95.29
    cumene 47.24
    2-octanol 91.75
    2-hexanone 106.58
    octyl acetate 90.1
    limonene 88.63
    1,2-dimethoxyethane 165.04
    ethyl orthosilicate 74.77
    tributyl phosphate 80.01
    diacetone alcohol 135.77
    N,N-dimethylaniline 69.81
    acrylonitrile 142.01
    aniline 77.68
    1,3-propanediol 185.15
    bromobenzene 73.99
    dibromomethane 204.87
    1,1,2,2-tetrachloroethane 274.62
    2-methyl-cyclohexyl acetate 131.28
    tetrabutyl urea 86.61
    diisobutyl methanol 89.61
    2-phenylethanol 115.01
    styrene 49.02
    dioctyl adipate 109.53
    dimethyl sulfate 58.97
    ethyl butyrate 129.11
    methyl lactate 74.33
    butyl lactate 126.77
    diethyl carbonate 95.51
    propanediol butyl ether 198.29
    triethyl orthoformate 99.34
    p-tert-butyltoluene 58.6
    methyl 4-tert-butylbenzoate 131.52
    morpholine 166.72
    tert-butylamine 144.99
    n-dodecanol 61.4
    dimethoxymethane 62.13
    ethylene carbonate 120.22
    cyrene 120.49
    2-ethoxyethyl acetate 119.72
    2-ethylhexyl acetate 144.57
    1,2,4-trichlorobenzene 128.8
    4-methylpyridine 126.38
    dibutyl ether 104.63
    2,6-dimethyl-4-heptanol 89.61
    DEF 102.28
    dimethyl isosorbide 211.82
    tetrachloroethylene 219.58
    eugenol 142.64
    triacetin 160.27
    span 80 184.46
    1,4-butanediol 90.26
    1,1-dichloroethane 177.84
    2-methyl-1-pentanol 128.59
    methyl formate 88.98
    2-methyl-1-butanol 159.53
    n-decane 24.64
    butyronitrile 132.8
    3,7-dimethyl-1-octanol 128.03
    1-chlorooctane 73.54
    1-chlorotetradecane 31.91
    n-nonane 26.02
    undecane 18.76
    tert-butylcyclohexane 34.98
    cyclooctane 13.77
    cyclopentanol 165.03
    tetrahydropyran 142.57
    tert-amyl methyl ether 99.53
    2,5,8-trioxanonane 217.36
    1-hexene 102.48
    2-isopropoxyethanol 109.51
    2,2,2-trifluoroethanol 157.22
    methyl butyrate 117.05

    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
Truffle, black (Perigord) Tuber melanosporum, fam. Ascomycetae 5.0%
Basil (Italy) 2 var. hispidum Ocimum basilicum L. cultivar hispidum (Lam.) Chiov., fam. Lamiaceae 0.09%
Basil, var. hispidum (Somalia) Ocimum basilicum L. cultivar hispidum, fam. Lamiaceae (Labiatae) 0.09%
Bouea macrophylla fruit (Malaysia) Bouea macrophylla Grif. (B. gandaria Blume x Miq., fam. Anacardiaceae 0.02%
Oregano, mexican (U.S.A.) 2 Lippia graveolens HBK., fam. Verbenaceae 0.01%
Zizyphus jujuba fruit (Malaysia) Zizyphus jujuba Mill. var. inermis, fam. Rhamnaceae 0.11%
Truffle, white (Italy) Tuber magnatum Pico, fam. Ascomycetae 0.5%
Carob bean extract 1 9000-40-2 Ceratonia siliqua L., fam. Leguminoseae 1.2%