2-Bromohexanoic acid

Overview IFRA Request a quote

  • Identifiers

    CAS number
    616-05-7

    Molecular formula
    C6H11BrO2

    SMILES
    CCCCC(C(=O)O)Br

    Safety labels

    Corrosive
    Corrosive

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Cheesy 54.1%
    Fruity 47.51%
    Fatty 37.49%
    Sour 33.46%
    Herbal 33.33%
    Oily 32.9%
    Dairy 32.81%
    Green 32.6%
    Milky 29.36%
    Sweaty 27.94%

     

    Flavor
    Odorless 44.12%
    Mild 32.08%
    Bland 24.79%
    Sulfury 24.32%
    Cultured dairy 20.18%
    Acrid 19.93%
    Bay oil 19.86%
    Stinky 19.75%
    Bloody 19.58%
    Yeasty 19.49%

     

    Odor impact est.
    High

  • Properties

    XLogP3-AA
    2.4

    pKa est.
    6.71 (neutral)

    Molecular weight
    195.05 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Very slow

    Boiling point est.
    252°C

    Flash point

    • 108.53 ˚C est.

  • Synonyms

    • 2-BROMOHEXANOIC ACID
    • 616-05-7
    • DL-2-Bromohexanoic acid
    • 2-Bromocaproic acid
    • Hexanoic acid, 2-bromo-
    • alpha-Bromohexanoic acid
    • .alpha.-Bromo-n-caproic acid
    • .alpha.-Bromohexanoic acid
    • alpha-Bromo-n-caproic acid
    • alpha-Bromocaproic acid
    • 99GKX2FXIB
    • 2-bromo-hexanoic acid
    • hexanoic acid, 2-bromo
    • EINECS 210-461-1
    • NSC 73987
    • NSC-73987
    • .alpha.-Bromocaproic acid
    • AI3-11171
    • DTXSID50883244
    • DL-.ALPHA.-BROMOCAPROIC ACID
    • (+/-)-2-BROMOCAPRONIC ACID
    • 2-BROMOCAPRONIC ACID, (+/-)-
    • .ALPHA.-BROMO-N-CAPROIC ACID [MI]
    • DL-2-Bromohexanoicacid
    • UNII-99GKX2FXIB
    • bromohexanoic acid
    • MFCD00004218
    • DL-2-Bromocaproic acid
    • WLN: QVYE4
    • NCIOpen2_000344
    • 2-Bromohexanoic acid, 97%
    • SCHEMBL140785
    • ?-BROMO-N-CAPROIC ACID
    • DL-ALPHA-BROMOCAPROIC ACID
    • DTXCID00224800
    • NSC73987
    • BBL011383
    • STL146484
    • (+/-)-2-BROMOHEXANOIC ACID
    • AKOS000119458
    • AKOS016358018
    • AS-15504
    • DB-053948
    • B0601
    • CS-0152387
    • NS00042117
    • EN300-20411
    • H11951
    • Q27272208
    • F2191-0204
    • InChI=1/C6H11BrO2/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9
    • 210-461-1

  • Applications

    2-Bromohexanoic acid (CAS 616-05-7) is primarily used as an intermediate in organic synthesis, providing an alpha-bromo carboxylic acid functionality that can be transformed into a range of derivatives. In industry, it serves as a building block for the preparation of esters and amides, and as a precursor to alpha-halo carboxylic acid derivatives used in pharmaceutical and agrochemical syntheses. It is also employed in polymer chemistry as a functionalized starting material or after further transformation to introduce halogen functionality into monomers or chain-terminated reagents. Additionally, it is commonly evaluated in research and development for access to chiral building blocks and other intermediates used in specialty chemicals.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 143.48
    methanol 106.16
    isopropanol 152.55
    water 0.92
    ethyl acetate 98.04
    n-propanol 127.66
    acetone 210.85
    n-butanol 132.28
    acetonitrile 59.84
    DMF 366.03
    toluene 41.18
    isobutanol 109.2
    1,4-dioxane 219.77
    methyl acetate 96.7
    THF 482.53
    2-butanone 152.67
    n-pentanol 107.53
    sec-butanol 122.06
    n-hexane 5.49
    ethylene glycol 49.95
    NMP 446.14
    cyclohexane 12.38
    DMSO 464.08
    n-butyl acetate 126.71
    n-octanol 79.41
    chloroform 115.67
    n-propyl acetate 87.55
    acetic acid 148.14
    dichloromethane 140.05
    cyclohexanone 272.13
    propylene glycol 79.21
    isopropyl acetate 87.59
    DMAc 246.75
    2-ethoxyethanol 140.7
    isopentanol 124.76
    n-heptane 10.26
    ethyl formate 82.25
    1,2-dichloroethane 114.11
    n-hexanol 127.81
    2-methoxyethanol 216.77
    isobutyl acetate 64.94
    tetrachloromethane 21.14
    n-pentyl acetate 98.19
    transcutol 328.13
    n-heptanol 80.33
    ethylbenzene 31.71
    MIBK 113.98
    2-propoxyethanol 187.86
    tert-butanol 193.69
    MTBE 98.4
    2-butoxyethanol 135.91
    propionic acid 107.49
    o-xylene 48.89
    formic acid 43.97
    diethyl ether 64.85
    m-xylene 48.52
    p-xylene 42.9
    chlorobenzene 70.59
    dimethyl carbonate 43.27
    n-octane 6.02
    formamide 73.08
    cyclopentanone 378.48
    2-pentanone 150.19
    anisole 81.25
    cyclopentyl methyl ether 162.49
    gamma-butyrolactone 347.1
    1-methoxy-2-propanol 202.79
    pyridine 158.0
    3-pentanone 83.36
    furfural 283.26
    n-dodecane 6.57
    diethylene glycol 149.39
    diisopropyl ether 33.37
    tert-amyl alcohol 145.01
    acetylacetone 175.36
    n-hexadecane 7.41
    acetophenone 104.41
    methyl propionate 86.87
    isopentyl acetate 123.96
    trichloroethylene 217.08
    n-nonanol 72.93
    cyclohexanol 139.07
    benzyl alcohol 99.9
    2-ethylhexanol 83.28
    isooctanol 69.99
    dipropyl ether 58.18
    1,2-dichlorobenzene 73.97
    ethyl lactate 57.19
    propylene carbonate 183.29
    n-methylformamide 133.61
    2-pentanol 99.76
    n-pentane 7.34
    1-propoxy-2-propanol 161.09
    1-methoxy-2-propyl acetate 139.57
    2-(2-methoxypropoxy) propanol 130.11
    mesitylene 37.47
    ε-caprolactone 229.26
    p-cymene 41.89
    epichlorohydrin 311.06
    1,1,1-trichloroethane 90.17
    2-aminoethanol 91.25
    morpholine-4-carbaldehyde 312.52
    sulfolane 525.54
    2,2,4-trimethylpentane 7.76
    2-methyltetrahydrofuran 265.63
    n-hexyl acetate 126.35
    isooctane 7.24
    2-(2-butoxyethoxy)ethanol 172.52
    sec-butyl acetate 63.97
    tert-butyl acetate 122.22
    decalin 11.4
    glycerin 99.75
    diglyme 248.73
    acrylic acid 99.68
    isopropyl myristate 59.85
    n-butyric acid 145.25
    acetyl acetate 69.07
    di(2-ethylhexyl) phthalate 69.82
    ethyl propionate 65.2
    nitromethane 190.46
    1,2-diethoxyethane 112.06
    benzonitrile 100.74
    trioctyl phosphate 57.78
    1-bromopropane 50.89
    gamma-valerolactone 396.06
    n-decanol 58.06
    triethyl phosphate 47.06
    4-methyl-2-pentanol 68.85
    propionitrile 62.22
    vinylene carbonate 139.85
    1,1,2-trichlorotrifluoroethane 183.13
    DMS 77.85
    cumene 31.57
    2-octanol 62.5
    2-hexanone 102.31
    octyl acetate 77.91
    limonene 63.57
    1,2-dimethoxyethane 198.77
    ethyl orthosilicate 46.58
    tributyl phosphate 57.62
    diacetone alcohol 192.39
    N,N-dimethylaniline 71.97
    acrylonitrile 79.78
    aniline 79.33
    1,3-propanediol 140.53
    bromobenzene 60.97
    dibromomethane 86.23
    1,1,2,2-tetrachloroethane 175.08
    2-methyl-cyclohexyl acetate 92.07
    tetrabutyl urea 85.59
    diisobutyl methanol 61.11
    2-phenylethanol 108.6
    styrene 35.38
    dioctyl adipate 87.92
    dimethyl sulfate 95.63
    ethyl butyrate 81.38
    methyl lactate 77.59
    butyl lactate 93.85
    diethyl carbonate 49.74
    propanediol butyl ether 152.36
    triethyl orthoformate 61.07
    p-tert-butyltoluene 43.48
    methyl 4-tert-butylbenzoate 124.6
    morpholine 259.91
    tert-butylamine 102.77
    n-dodecanol 45.98
    dimethoxymethane 140.66
    ethylene carbonate 109.08
    cyrene 170.21
    2-ethoxyethyl acetate 121.21
    2-ethylhexyl acetate 96.4
    1,2,4-trichlorobenzene 104.55
    4-methylpyridine 146.34
    dibutyl ether 58.28
    2,6-dimethyl-4-heptanol 61.11
    DEF 152.39
    dimethyl isosorbide 239.47
    tetrachloroethylene 109.49
    eugenol 119.83
    triacetin 106.8
    span 80 142.78
    1,4-butanediol 72.96
    1,1-dichloroethane 88.43
    2-methyl-1-pentanol 99.97
    methyl formate 99.06
    2-methyl-1-butanol 106.28
    n-decane 9.04
    butyronitrile 81.45
    3,7-dimethyl-1-octanol 79.57
    1-chlorooctane 39.14
    1-chlorotetradecane 19.69
    n-nonane 8.09
    undecane 7.59
    tert-butylcyclohexane 11.06
    cyclooctane 5.7
    cyclopentanol 194.4
    tetrahydropyran 189.95
    tert-amyl methyl ether 81.38
    2,5,8-trioxanonane 194.21
    1-hexene 22.59
    2-isopropoxyethanol 115.09
    2,2,2-trifluoroethanol 59.1
    methyl butyrate 97.42

    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