3-Hydroxybutanal

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  • Identifiers

    CAS number
    107-89-1

    Molecular formula
    C4H8O2

    SMILES
    CC(CC=O)O

    Safety labels

    Acute Toxic
    Acute Toxic

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Fruity 71.37%
    Green 68.71%
    Pungent 45.79%
    Ethereal 40.7%
    Sharp 36.18%
    Fresh 35.84%
    Fermented 28.75%
    Apple 26.4%
    Vegetable 26.1%
    Nutty 25.47%

     

    Flavor
    Pungent 46.44%
    Bitter 44.78%
    Green 36.62%
    Ethereal 33.42%
    Musty 28.67%
    Tropical 26.97%
    Vegetable 26.85%
    Oily 24.31%
    Sharp 23.88%
    Fruity 23.82%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    -0.6

    pKa est.
    8.03 (weak base)

    Molecular weight
    88.11 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point

    • Decomposes at about 83 °C
    • Boiling point = 83 °C at 20 mm

    Flash point

    • 66.09 ˚C est.
    • 150 °F (NFPA, 2010)
    • 150 °F (66 °C) (open cup)

    Solubility expt.

    • Miscible with water /1.00X10+6 mg/L/
    • Miscible with water
    • Miscible with ethanol; soluble in diethyl ether; very soluble in acetone
    • Miscible with alcohol, ether, organic solvents

  • Synonyms

    • Aldol
    • 3-Hydroxybutanal
    • 3-Hydroxybutyraldehyde
    • Butanal, 3-hydroxy-
    • Oxybutanal
    • 107-89-1
    • 3-Butanolal
    • ACETALDOL
    • beta-Hydroxybutyraldehyde
    • Oxybutyric aldehyde
    • Butyraldehyde, 3-hydroxy-
    • NSC-7610
    • 8C6G962B53
    • DTXSID2050407
    • RefChem:551525
    • DTXCID8029490
    • 203-530-2
    • .beta.-Hydroxybutyraldehyde
    • NSC 7610
    • HSDB 2663
    • EINECS 203-530-2
    • UN2839
    • BRN 1735845
    • Aldol-Reaktion
    • AI3-18874
    • UNII-8C6G962B53
    • Aldol, AldrichCPR
    • ACETALDOL [HSDB]
    • ALDOL [MI]
    • SCHEMBL9026
    • WLN: VH1YQ1
    • SCHEMBL61261
    • SCHEMBL5460736
    • SCHEMBL8830908
    • SCHEMBL16014579
    • SCHEMBL27503826
    • Aldol [UN2839] [Poison]
    • NSC7610
    • AKOS006228052
    • UN 2839
    • DB-008312
    • NS00003106
    • EN300-7524303
    • Q223087
    • 107-89-1

  • Applications

    3-Hydroxybutanal (CAS 107-89-1) is primarily used as a reactive intermediate in organic synthesis, particularly as a beta-hydroxy aldehyde building block that participates in aldol reactions to form beta-hydroxy carbonyl motifs and to access stereochemically defined structures. It serves as a chiral starting material for the preparation of pharmaceutical and agrochemical intermediates, enabling introduction of the secondary alcohol and aldehyde functionalities into target compounds. In fragrance and cosmetics, it can function as a fragrance intermediate or aroma-chemical precursor, contributing to scent profiles through subsequent transformations. In polymer and materials chemistry, it may be used as a functionalized monomer or crosslinking building block for specialty polymers and coatings, leveraging its aldehyde and alcohol groups for further modification. As with all reactive aldehydes, handling is subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 199.57
    methanol 473.59
    isopropanol 113.49
    water 425.52
    ethyl acetate 25.12
    n-propanol 119.87
    acetone 90.0
    n-butanol 78.66
    acetonitrile 59.09
    DMF 400.76
    toluene 1.97
    isobutanol 73.09
    1,4-dioxane 77.11
    methyl acetate 42.7
    THF 117.98
    2-butanone 41.9
    n-pentanol 40.78
    sec-butanol 74.08
    n-hexane 1.99
    ethylene glycol 371.85
    NMP 290.07
    cyclohexane 2.09
    DMSO 247.04
    n-butyl acetate 20.25
    n-octanol 29.69
    chloroform 21.17
    n-propyl acetate 18.95
    acetic acid 568.03
    dichloromethane 15.84
    cyclohexanone 61.34
    propylene glycol 327.14
    isopropyl acetate 14.22
    DMAc 237.49
    2-ethoxyethanol 122.84
    isopentanol 44.47
    n-heptane 2.96
    ethyl formate 37.64
    1,2-dichloroethane 11.66
    n-hexanol 51.13
    2-methoxyethanol 287.74
    isobutyl acetate 13.04
    tetrachloromethane 6.17
    n-pentyl acetate 15.0
    transcutol 269.48
    n-heptanol 25.73
    ethylbenzene 2.41
    MIBK 18.22
    2-propoxyethanol 116.29
    tert-butanol 110.45
    MTBE 18.9
    2-butoxyethanol 61.11
    propionic acid 199.99
    o-xylene 4.47
    formic acid 515.51
    diethyl ether 12.13
    m-xylene 3.61
    p-xylene 4.04
    chlorobenzene 5.54
    dimethyl carbonate 23.61
    n-octane 1.08
    formamide 307.16
    cyclopentanone 103.14
    2-pentanone 27.39
    anisole 15.23
    cyclopentyl methyl ether 30.45
    gamma-butyrolactone 136.25
    1-methoxy-2-propanol 172.15
    pyridine 24.59
    3-pentanone 20.64
    furfural 122.19
    n-dodecane 1.28
    diethylene glycol 201.65
    diisopropyl ether 4.85
    tert-amyl alcohol 73.81
    acetylacetone 40.81
    n-hexadecane 1.31
    acetophenone 23.05
    methyl propionate 37.01
    isopentyl acetate 18.04
    trichloroethylene 25.17
    n-nonanol 24.91
    cyclohexanol 58.65
    benzyl alcohol 27.96
    2-ethylhexanol 22.33
    isooctanol 19.77
    dipropyl ether 15.49
    1,2-dichlorobenzene 9.29
    ethyl lactate 37.73
    propylene carbonate 60.55
    n-methylformamide 215.93
    2-pentanol 37.56
    n-pentane 1.73
    1-propoxy-2-propanol 74.37
    1-methoxy-2-propyl acetate 33.23
    2-(2-methoxypropoxy) propanol 82.88
    mesitylene 4.06
    ε-caprolactone 60.53
    p-cymene 6.04
    epichlorohydrin 62.84
    1,1,1-trichloroethane 11.14
    2-aminoethanol 362.96
    morpholine-4-carbaldehyde 212.98
    sulfolane 175.94
    2,2,4-trimethylpentane 1.95
    2-methyltetrahydrofuran 51.71
    n-hexyl acetate 29.28
    isooctane 1.41
    2-(2-butoxyethoxy)ethanol 104.74
    sec-butyl acetate 11.4
    tert-butyl acetate 20.19
    decalin 1.92
    glycerin 496.69
    diglyme 131.5
    acrylic acid 229.7
    isopropyl myristate 12.35
    n-butyric acid 120.52
    acetyl acetate 22.99
    di(2-ethylhexyl) phthalate 23.86
    ethyl propionate 19.2
    nitromethane 311.7
    1,2-diethoxyethane 26.0
    benzonitrile 20.75
    trioctyl phosphate 17.65
    1-bromopropane 4.4
    gamma-valerolactone 149.6
    n-decanol 18.55
    triethyl phosphate 16.47
    4-methyl-2-pentanol 19.89
    propionitrile 36.65
    vinylene carbonate 54.53
    1,1,2-trichlorotrifluoroethane 144.69
    DMS 29.41
    cumene 4.01
    2-octanol 14.91
    2-hexanone 20.52
    octyl acetate 18.84
    limonene 9.42
    1,2-dimethoxyethane 97.52
    ethyl orthosilicate 14.62
    tributyl phosphate 20.55
    diacetone alcohol 62.77
    N,N-dimethylaniline 17.27
    acrylonitrile 60.91
    aniline 16.76
    1,3-propanediol 261.31
    bromobenzene 2.98
    dibromomethane 8.57
    1,1,2,2-tetrachloroethane 26.18
    2-methyl-cyclohexyl acetate 21.61
    tetrabutyl urea 29.95
    diisobutyl methanol 12.33
    2-phenylethanol 26.88
    styrene 2.69
    dioctyl adipate 25.61
    dimethyl sulfate 52.64
    ethyl butyrate 18.6
    methyl lactate 78.3
    butyl lactate 32.25
    diethyl carbonate 15.28
    propanediol butyl ether 102.38
    triethyl orthoformate 16.92
    p-tert-butyltoluene 6.07
    methyl 4-tert-butylbenzoate 38.79
    morpholine 117.68
    tert-butylamine 44.0
    n-dodecanol 14.26
    dimethoxymethane 71.94
    ethylene carbonate 40.37
    cyrene 84.67
    2-ethoxyethyl acetate 24.95
    2-ethylhexyl acetate 13.33
    1,2,4-trichlorobenzene 14.2
    4-methylpyridine 19.29
    dibutyl ether 12.35
    2,6-dimethyl-4-heptanol 12.33
    DEF 60.59
    dimethyl isosorbide 90.44
    tetrachloroethylene 22.43
    eugenol 50.07
    triacetin 48.39
    span 80 79.95
    1,4-butanediol 110.52
    1,1-dichloroethane 8.79
    2-methyl-1-pentanol 29.35
    methyl formate 117.32
    2-methyl-1-butanol 52.38
    n-decane 1.86
    butyronitrile 25.92
    3,7-dimethyl-1-octanol 25.49
    1-chlorooctane 6.78
    1-chlorotetradecane 3.55
    n-nonane 1.67
    undecane 1.47
    tert-butylcyclohexane 2.3
    cyclooctane 0.87
    cyclopentanol 95.57
    tetrahydropyran 33.3
    tert-amyl methyl ether 18.09
    2,5,8-trioxanonane 117.11
    1-hexene 4.58
    2-isopropoxyethanol 63.29
    2,2,2-trifluoroethanol 205.2
    methyl butyrate 28.07

    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