Isovaleraldehyde diethyl acetal

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  • Identifiers

    CAS number
    3842-03-3

    Molecular formula
    C9H20O2

    SMILES
    CCOC(CC(C)C)OCC

    Safety labels

    Flammable
    Flammable

  • Odor profile

    Green 92.24%
    Ethereal 84.06%
    Fruity 79.45%
    Alcoholic 72.02%
    Cognac 66.75%
    Fermented 62.85%
    Malty 48.74%
    Cocoa 48.62%
    Pungent 44.23%
    Nutty 41.2%

    Scent© AI

  • Properties

    XLogP3-AA
    2.5

    Molecular weight
    160.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very fast

    Boiling point est.
    157°C

    Flash point est.
    40.09 ˚C

    Solubility expt.

    • Insoluble in water; soluble in organic solvents
    • Soluble (in ethanol)

  • Synonyms

    • 1,1-DIETHOXY-3-METHYLBUTANE
    • 3842-03-3
    • Butane, 1,1-diethoxy-3-methyl-
    • isovaleraldehyde diethyl acetal
    • Isovaleraldehyde, diethyl acetal
    • 3-Methylbutanal, diethyl acetal
    • SD2G66V598
    • isopentanal diethyl acetal
    • EINECS 223-335-6
    • UNII-SD2G66V598
    • 1,1-DIETHOXYISOPENTANE
    • DTXSID8063208
    • FEMA NO. 4371
    • 3-METHYLBUTYRALDEHYDE DIETHYL ACETAL
    • SCHEMBL7054372
    • DTXCID4039493
    • CHEBI:190132
    • ALBB-017838
    • MFCD00051787
    • AKOS015959939
    • AS-58986
    • DB-286160
    • CS-0209277
    • NS00046150
    • D93100
    • Q27289143

  • Applications

    1,1-Diethoxy-3-methylbutane (CAS 3842-03-3) is a fruity-scented acetal used as a fragrance and flavour ingredient, an organic-synthesis intermediate for carbonyl protection, a specialised solvent for moisture-sensitive reactions, and an additive that enhances gloss and reduces foaming in certain personal-care formulations and wood coatings.

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1360.11
    methanol 1348.05
    isopropanol 1431.25
    water 2.61
    ethyl acetate 902.63
    n-propanol 1419.65
    acetone 1177.16
    n-butanol 1360.59
    acetonitrile 973.1
    DMF 1039.46
    toluene 877.0
    isobutanol 1220.3
    1,4-dioxane 1923.41
    methyl acetate 808.68
    THF 2784.62
    2-butanone 945.65
    n-pentanol 977.63
    sec-butanol 1574.17
    n-hexane 1283.02
    ethylene glycol 249.31
    NMP 1453.95
    cyclohexane 2291.58
    DMSO 1090.6
    n-butyl acetate 1239.69
    n-octanol 1014.88
    chloroform 6199.47
    n-propyl acetate 712.91
    acetic acid 1573.31
    dichloromethane 3868.75
    cyclohexanone 2374.11
    propylene glycol 516.76
    isopropyl acetate 618.45
    DMAc 904.02
    2-ethoxyethanol 661.54
    isopentanol 1024.94
    n-heptane 1226.35
    ethyl formate 767.65
    1,2-dichloroethane 1730.79
    n-hexanol 1570.42
    2-methoxyethanol 1072.11
    isobutyl acetate 555.77
    tetrachloromethane 1408.67
    n-pentyl acetate 835.09
    transcutol 1469.88
    n-heptanol 773.47
    ethylbenzene 627.44
    MIBK 521.6
    2-propoxyethanol 1010.25
    tert-butanol 1662.76
    MTBE 1139.02
    2-butoxyethanol 689.36
    propionic acid 1176.94
    o-xylene 625.14
    formic acid 310.71
    diethyl ether 1109.62
    m-xylene 555.89
    p-xylene 938.96
    chlorobenzene 1411.12
    dimethyl carbonate 257.2
    n-octane 384.29
    formamide 301.63
    cyclopentanone 1876.39
    2-pentanone 823.55
    anisole 660.76
    cyclopentyl methyl ether 1418.12
    gamma-butyrolactone 1800.97
    1-methoxy-2-propanol 888.51
    pyridine 1863.71
    3-pentanone 673.06
    furfural 1577.25
    n-dodecane 264.09
    diethylene glycol 583.57
    diisopropyl ether 436.81
    tert-amyl alcohol 1491.9
    acetylacetone 724.97
    n-hexadecane 291.28
    acetophenone 675.54
    methyl propionate 624.08
    isopentyl acetate 1047.16
    trichloroethylene 3222.23
    n-nonanol 824.65
    cyclohexanol 2160.29
    benzyl alcohol 693.01
    2-ethylhexanol 1184.24
    isooctanol 624.78
    dipropyl ether 1196.88
    1,2-dichlorobenzene 1249.71
    ethyl lactate 393.46
    propylene carbonate 1276.63
    n-methylformamide 616.6
    2-pentanol 1052.31
    n-pentane 905.34
    1-propoxy-2-propanol 1064.41
    1-methoxy-2-propyl acetate 684.28
    2-(2-methoxypropoxy) propanol 611.06
    mesitylene 401.72
    ε-caprolactone 1792.96
    p-cymene 607.35
    epichlorohydrin 1719.55
    1,1,1-trichloroethane 2597.4
    2-aminoethanol 548.76
    morpholine-4-carbaldehyde 1100.28
    sulfolane 2131.69
    2,2,4-trimethylpentane 379.87
    2-methyltetrahydrofuran 2249.33
    n-hexyl acetate 1260.5
    isooctane 235.48
    2-(2-butoxyethoxy)ethanol 754.32
    sec-butyl acetate 500.64
    tert-butyl acetate 622.23
    decalin 647.49
    glycerin 510.08
    diglyme 1205.35
    acrylic acid 885.41
    isopropyl myristate 616.01
    n-butyric acid 1588.02
    acetyl acetate 651.07
    di(2-ethylhexyl) phthalate 476.54
    ethyl propionate 600.59
    nitromethane 1226.36
    1,2-diethoxyethane 784.74
    benzonitrile 1122.46
    trioctyl phosphate 416.61
    1-bromopropane 1767.32
    gamma-valerolactone 1734.87
    n-decanol 598.41
    triethyl phosphate 468.27
    4-methyl-2-pentanol 519.63
    propionitrile 1084.53
    vinylene carbonate 1166.17
    1,1,2-trichlorotrifluoroethane 1541.32
    DMS 603.41
    cumene 466.66
    2-octanol 731.26
    2-hexanone 786.74
    octyl acetate 737.17
    limonene 1032.18
    1,2-dimethoxyethane 1297.48
    ethyl orthosilicate 459.56
    tributyl phosphate 509.91
    diacetone alcohol 646.87
    N,N-dimethylaniline 552.61
    acrylonitrile 1000.94
    aniline 880.98
    1,3-propanediol 754.75
    bromobenzene 1642.26
    dibromomethane 3274.78
    1,1,2,2-tetrachloroethane 3368.75
    2-methyl-cyclohexyl acetate 852.33
    tetrabutyl urea 598.06
    diisobutyl methanol 630.82
    2-phenylethanol 735.99
    styrene 743.46
    dioctyl adipate 809.26
    dimethyl sulfate 430.11
    ethyl butyrate 896.16
    methyl lactate 406.71
    butyl lactate 633.45
    diethyl carbonate 605.33
    propanediol butyl ether 745.67
    triethyl orthoformate 703.92
    p-tert-butyltoluene 555.87
    methyl 4-tert-butylbenzoate 703.68
    morpholine 2010.34
    tert-butylamine 1402.76
    n-dodecanol 490.16
    dimethoxymethane 627.53
    ethylene carbonate 1000.15
    cyrene 553.13
    2-ethoxyethyl acetate 636.73
    2-ethylhexyl acetate 935.37
    1,2,4-trichlorobenzene 1454.21
    4-methylpyridine 1616.43
    dibutyl ether 1157.43
    2,6-dimethyl-4-heptanol 630.82
    DEF 847.21
    dimethyl isosorbide 990.41
    tetrachloroethylene 2203.57
    eugenol 573.1
    triacetin 904.89
    span 80 871.52
    1,4-butanediol 383.37
    1,1-dichloroethane 2333.17
    2-methyl-1-pentanol 835.06
    methyl formate 521.36
    2-methyl-1-butanol 1090.23
    n-decane 450.06
    butyronitrile 1347.76
    3,7-dimethyl-1-octanol 856.17
    1-chlorooctane 924.47
    1-chlorotetradecane 419.21
    n-nonane 513.96
    undecane 318.59
    tert-butylcyclohexane 565.96
    cyclooctane 672.86
    cyclopentanol 1986.84
    tetrahydropyran 2846.13
    tert-amyl methyl ether 860.76
    2,5,8-trioxanonane 892.78
    1-hexene 1604.16
    2-isopropoxyethanol 521.36
    2,2,2-trifluoroethanol 418.08
    methyl butyrate 895.17

    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
Cassie absolute 1a extract 8023-82-3 Acacia farnesiana (L.) Willd., fam. Mimosaceae (Leguminosae) 0.5%