2-(Butoxycarbonyl)butanoate

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  • Identifiers

    CAS number
    61841-84-7

    Molecular formula
    C9H15O4-

    SMILES
    CCCCOC(=O)C(CC)C(=O)[O-]

  • Odor profile

    Fragrance
    Fruity 89.11%
    Winey 56.05%
    Apple 40.57%
    Herbal 39.68%
    Sweet 39.15%
    Caramellic 33.74%
    Fatty 32.88%
    Green 31.71%
    Pineapple 31.2%
    Oily 30.66%

     

    Flavor
    Fruity 64.17%
    Cheese 30.98%
    Odorless 30.95%
    Berry 27.26%
    Grape 25.05%
    Sour 25.04%
    Mild 24.5%
    Fatty 22.79%
    Yeast 22.1%
    Creamy 21.72%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    2.6

    pKa est.
    4.69 (weak acid)

    Molecular weight
    187.21 g/mol

    Flash point

    • 90.82 ˚C est.

  • Synonyms

    • 2-(BUTOXYCARBONYL)BUTANOATE
    • 61841-84-7
    • DTXSID00813591

  • Applications

    2-(Butoxycarbonyl)butanoate (CAS 61841-84-7) is primarily used as an intermediate and protecting-group building block in organic synthesis, especially as a Boc-protected amino acid ester that serves in peptide coupling and pharmaceutical development. It is commonly evaluated as a chiral building block for amino acid–derived compounds and as a protected amino ester in the preparation of drug candidates and fine chemicals. In addition, it can function as a precursor in polymer-related work where amino acid derivatives serve as monomer building blocks or functionalized intermediates, and it is encountered in research and development settings for specialty chemical manufacturing. Use and handling are subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1387.5
    methanol 1747.44
    isopropanol 1272.64
    water 1.98
    ethyl acetate 669.46
    n-propanol 1043.28
    acetone 1777.27
    n-butanol 982.44
    acetonitrile 787.62
    DMF 3623.68
    toluene 250.61
    isobutanol 833.04
    1,4-dioxane 1206.53
    methyl acetate 735.78
    THF 2342.79
    2-butanone 954.77
    n-pentanol 603.23
    sec-butanol 1039.23
    n-hexane 51.52
    ethylene glycol 397.92
    NMP 3172.43
    cyclohexane 103.18
    DMSO 3254.06
    n-butyl acetate 420.94
    n-octanol 175.91
    chloroform 1497.35
    n-propyl acetate 344.11
    acetic acid 2088.14
    dichloromethane 1465.81
    cyclohexanone 1719.18
    propylene glycol 633.47
    isopropyl acetate 427.54
    DMAc 1912.72
    2-ethoxyethanol 696.33
    isopentanol 723.79
    n-heptane 14.84
    ethyl formate 566.88
    1,2-dichloroethane 1257.89
    n-hexanol 463.15
    2-methoxyethanol 1695.44
    isobutyl acetate 212.49
    tetrachloromethane 135.99
    n-pentyl acetate 246.96
    transcutol 1494.06
    n-heptanol 157.45
    ethylbenzene 162.73
    MIBK 464.16
    2-propoxyethanol 767.49
    tert-butanol 1291.39
    MTBE 507.33
    2-butoxyethanol 340.42
    propionic acid 996.02
    o-xylene 204.24
    formic acid 700.29
    diethyl ether 444.65
    m-xylene 221.73
    p-xylene 211.4
    chlorobenzene 557.2
    dimethyl carbonate 332.38
    n-octane 9.14
    formamide 995.36
    cyclopentanone 2097.48
    2-pentanone 838.08
    anisole 369.82
    cyclopentyl methyl ether 869.34
    gamma-butyrolactone 2380.4
    1-methoxy-2-propanol 1343.34
    pyridine 990.53
    3-pentanone 525.55
    furfural 1588.21
    n-dodecane 9.25
    diethylene glycol 691.75
    diisopropyl ether 132.89
    tert-amyl alcohol 972.68
    acetylacetone 975.84
    n-hexadecane 11.05
    acetophenone 437.55
    methyl propionate 676.1
    isopentyl acetate 378.26
    trichloroethylene 2232.86
    n-nonanol 151.09
    cyclohexanol 1070.15
    benzyl alcohol 437.42
    2-ethylhexanol 214.51
    isooctanol 135.58
    dipropyl ether 143.87
    1,2-dichlorobenzene 518.1
    ethyl lactate 255.36
    propylene carbonate 1139.76
    n-methylformamide 1451.71
    2-pentanol 662.3
    n-pentane 46.18
    1-propoxy-2-propanol 510.31
    1-methoxy-2-propyl acetate 461.0
    2-(2-methoxypropoxy) propanol 371.98
    mesitylene 146.73
    ε-caprolactone 1349.1
    p-cymene 94.09
    epichlorohydrin 2166.46
    1,1,1-trichloroethane 938.75
    2-aminoethanol 695.07
    morpholine-4-carbaldehyde 1734.98
    sulfolane 3277.08
    2,2,4-trimethylpentane 30.02
    2-methyltetrahydrofuran 1437.24
    n-hexyl acetate 395.65
    isooctane 25.1
    2-(2-butoxyethoxy)ethanol 515.35
    sec-butyl acetate 234.67
    tert-butyl acetate 497.09
    decalin 53.52
    glycerin 713.25
    diglyme 826.62
    acrylic acid 973.76
    isopropyl myristate 129.78
    n-butyric acid 1274.55
    acetyl acetate 459.63
    di(2-ethylhexyl) phthalate 167.01
    ethyl propionate 343.81
    nitromethane 2447.45
    1,2-diethoxyethane 325.6
    benzonitrile 541.69
    trioctyl phosphate 122.29
    1-bromopropane 549.27
    gamma-valerolactone 2277.41
    n-decanol 108.4
    triethyl phosphate 147.01
    4-methyl-2-pentanol 286.41
    propionitrile 580.62
    vinylene carbonate 924.84
    1,1,2-trichlorotrifluoroethane 1475.5
    DMS 356.22
    cumene 117.27
    2-octanol 125.29
    2-hexanone 445.02
    octyl acetate 181.25
    limonene 157.04
    1,2-dimethoxyethane 995.12
    ethyl orthosilicate 129.72
    tributyl phosphate 158.67
    diacetone alcohol 795.4
    N,N-dimethylaniline 282.09
    acrylonitrile 842.89
    aniline 507.45
    1,3-propanediol 1016.31
    bromobenzene 521.49
    dibromomethane 952.3
    1,1,2,2-tetrachloroethane 1913.25
    2-methyl-cyclohexyl acetate 250.82
    tetrabutyl urea 216.79
    diisobutyl methanol 126.28
    2-phenylethanol 370.25
    styrene 208.79
    dioctyl adipate 223.76
    dimethyl sulfate 682.91
    ethyl butyrate 249.84
    methyl lactate 516.98
    butyl lactate 281.36
    diethyl carbonate 184.84
    propanediol butyl ether 453.83
    triethyl orthoformate 171.14
    p-tert-butyltoluene 92.99
    methyl 4-tert-butylbenzoate 330.21
    morpholine 1762.37
    tert-butylamine 625.97
    n-dodecanol 80.81
    dimethoxymethane 959.13
    ethylene carbonate 770.59
    cyrene 510.18
    2-ethoxyethyl acetate 332.65
    2-ethylhexyl acetate 262.37
    1,2,4-trichlorobenzene 653.79
    4-methylpyridine 1011.37
    dibutyl ether 155.57
    2,6-dimethyl-4-heptanol 126.28
    DEF 1054.33
    dimethyl isosorbide 665.89
    tetrachloroethylene 1031.57
    eugenol 330.67
    triacetin 362.69
    span 80 369.22
    1,4-butanediol 385.06
    1,1-dichloroethane 1098.77
    2-methyl-1-pentanol 506.47
    methyl formate 983.09
    2-methyl-1-butanol 719.59
    n-decane 14.98
    butyronitrile 657.13
    3,7-dimethyl-1-octanol 192.86
    1-chlorooctane 95.31
    1-chlorotetradecane 37.19
    n-nonane 14.32
    undecane 11.51
    tert-butylcyclohexane 42.58
    cyclooctane 24.33
    cyclopentanol 1279.76
    tetrahydropyran 1261.85
    tert-amyl methyl ether 398.72
    2,5,8-trioxanonane 574.65
    1-hexene 208.75
    2-isopropoxyethanol 435.55
    2,2,2-trifluoroethanol 555.49
    methyl butyrate 539.08

    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