3-Bromobutanoic acid

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  • Identifiers

    CAS number
    2623-86-1

    Molecular formula
    C4H7BrO2

    SMILES
    CC(CC(=O)O)Br

    Safety labels

    Corrosive
    Corrosive

  • Odor profile

    Fruity 67.47%
    Cheesy 63.46%
    Sour 36.27%
    Dairy 32.28%
    Sweaty 31.15%
    Tropical 29.87%
    Roasted 28.2%
    Sulfurous 27.51%
    Meaty 27.01%
    Fatty 26.66%

    Scent© AI

  • Properties

    XLogP3-AA
    0.9

    pKa est.
    6.43 (neutral)

    Molecular weight
    167.0 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately slow

    Boiling point est.
    224°C

    Flash point est.
    96.71 ˚C

  • Synonyms

    • 3-Bromobutyric acid
    • 3-Bromobutanoic acid
    • 2623-86-1
    • butanoic acid, 3-bromo-
    • EINECS 220-082-3
    • MFCD00053318
    • DTXSID10949097
    • 3-Bromobutanoicacid
    • 3-Bromobutanoic acid #
    • SCHEMBL364463
    • DTXCID101377300
    • AKOS017342914
    • 3-Bromobutyric acid, >=95.0% (GC)
    • AS-86529
    • SY345517
    • CS-0234784
    • NS00047994
    • EN300-147305
    • G59920
    • Q223055
    • 220-082-3

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 335.41
    methanol 385.33
    isopropanol 236.58
    water 82.72
    ethyl acetate 116.35
    n-propanol 216.91
    acetone 308.68
    n-butanol 185.69
    acetonitrile 119.92
    DMF 483.61
    toluene 25.59
    isobutanol 143.69
    1,4-dioxane 253.12
    methyl acetate 128.69
    THF 502.51
    2-butanone 156.53
    n-pentanol 139.76
    sec-butanol 156.38
    n-hexane 7.29
    ethylene glycol 179.56
    NMP 397.24
    cyclohexane 5.56
    DMSO 422.94
    n-butyl acetate 88.53
    n-octanol 104.48
    chloroform 72.29
    n-propyl acetate 100.7
    acetic acid 379.9
    dichloromethane 68.7
    cyclohexanone 185.16
    propylene glycol 174.9
    isopropyl acetate 89.17
    DMAc 295.72
    2-ethoxyethanol 291.39
    isopentanol 137.57
    n-heptane 10.39
    ethyl formate 121.89
    1,2-dichloroethane 61.73
    n-hexanol 138.44
    2-methoxyethanol 478.41
    isobutyl acetate 73.87
    tetrachloromethane 13.36
    n-pentyl acetate 88.6
    transcutol 531.38
    n-heptanol 88.04
    ethylbenzene 18.85
    MIBK 116.89
    2-propoxyethanol 307.48
    tert-butanol 244.35
    MTBE 94.29
    2-butoxyethanol 178.23
    propionic acid 169.53
    o-xylene 27.35
    formic acid 246.14
    diethyl ether 99.82
    m-xylene 36.06
    p-xylene 23.06
    chlorobenzene 35.58
    dimethyl carbonate 78.57
    n-octane 5.39
    formamide 232.76
    cyclopentanone 266.05
    2-pentanone 170.15
    anisole 78.36
    cyclopentyl methyl ether 167.99
    gamma-butyrolactone 315.68
    1-methoxy-2-propanol 373.8
    pyridine 101.66
    3-pentanone 94.12
    furfural 269.37
    n-dodecane 5.8
    diethylene glycol 313.6
    diisopropyl ether 36.84
    tert-amyl alcohol 151.84
    acetylacetone 209.74
    n-hexadecane 6.31
    acetophenone 93.17
    methyl propionate 117.12
    isopentyl acetate 81.05
    trichloroethylene 103.66
    n-nonanol 92.34
    cyclohexanol 130.01
    benzyl alcohol 96.83
    2-ethylhexanol 70.37
    isooctanol 70.12
    dipropyl ether 68.25
    1,2-dichlorobenzene 39.21
    ethyl lactate 89.03
    propylene carbonate 165.92
    n-methylformamide 239.86
    2-pentanol 131.73
    n-pentane 9.02
    1-propoxy-2-propanol 199.99
    1-methoxy-2-propyl acetate 136.56
    2-(2-methoxypropoxy) propanol 170.67
    mesitylene 26.47
    ε-caprolactone 179.55
    p-cymene 25.94
    epichlorohydrin 247.48
    1,1,1-trichloroethane 48.75
    2-aminoethanol 229.69
    morpholine-4-carbaldehyde 403.85
    sulfolane 357.8
    2,2,4-trimethylpentane 7.18
    2-methyltetrahydrofuran 236.12
    n-hexyl acetate 128.59
    isooctane 7.39
    2-(2-butoxyethoxy)ethanol 254.19
    sec-butyl acetate 65.54
    tert-butyl acetate 119.42
    decalin 6.7
    glycerin 263.17
    diglyme 312.89
    acrylic acid 169.42
    isopropyl myristate 56.39
    n-butyric acid 194.45
    acetyl acetate 88.26
    di(2-ethylhexyl) phthalate 73.6
    ethyl propionate 84.45
    nitromethane 371.41
    1,2-diethoxyethane 128.74
    benzonitrile 73.98
    trioctyl phosphate 58.69
    1-bromopropane 35.41
    gamma-valerolactone 393.11
    n-decanol 70.45
    triethyl phosphate 50.58
    4-methyl-2-pentanol 85.55
    propionitrile 81.83
    vinylene carbonate 135.11
    1,1,2-trichlorotrifluoroethane 214.53
    DMS 87.65
    cumene 20.7
    2-octanol 67.99
    2-hexanone 112.78
    octyl acetate 77.65
    limonene 37.65
    1,2-dimethoxyethane 284.84
    ethyl orthosilicate 50.2
    tributyl phosphate 65.2
    diacetone alcohol 207.88
    N,N-dimethylaniline 68.3
    acrylonitrile 99.78
    aniline 71.37
    1,3-propanediol 283.87
    bromobenzene 24.02
    dibromomethane 44.96
    1,1,2,2-tetrachloroethane 89.77
    2-methyl-cyclohexyl acetate 80.1
    tetrabutyl urea 93.16
    diisobutyl methanol 50.0
    2-phenylethanol 101.77
    styrene 20.43
    dioctyl adipate 85.9
    dimethyl sulfate 142.68
    ethyl butyrate 71.17
    methyl lactate 127.75
    butyl lactate 97.92
    diethyl carbonate 50.11
    propanediol butyl ether 212.0
    triethyl orthoformate 64.23
    p-tert-butyltoluene 28.04
    methyl 4-tert-butylbenzoate 127.38
    morpholine 322.72
    tert-butylamine 117.71
    n-dodecanol 53.63
    dimethoxymethane 299.81
    ethylene carbonate 109.43
    cyrene 196.71
    2-ethoxyethyl acetate 124.71
    2-ethylhexyl acetate 62.41
    1,2,4-trichlorobenzene 53.4
    4-methylpyridine 106.19
    dibutyl ether 60.21
    2,6-dimethyl-4-heptanol 50.0
    DEF 163.99
    dimethyl isosorbide 270.03
    tetrachloroethylene 55.22
    eugenol 143.7
    triacetin 126.43
    span 80 175.99
    1,4-butanediol 142.19
    1,1-dichloroethane 57.16
    2-methyl-1-pentanol 100.79
    methyl formate 200.45
    2-methyl-1-butanol 120.45
    n-decane 8.61
    butyronitrile 93.84
    3,7-dimethyl-1-octanol 83.0
    1-chlorooctane 34.58
    1-chlorotetradecane 16.93
    n-nonane 8.06
    undecane 6.85
    tert-butylcyclohexane 8.79
    cyclooctane 3.87
    cyclopentanol 183.78
    tetrahydropyran 159.82
    tert-amyl methyl ether 80.0
    2,5,8-trioxanonane 264.37
    1-hexene 24.82
    2-isopropoxyethanol 190.66
    2,2,2-trifluoroethanol 185.57
    methyl butyrate 107.62

    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