Butabarbital

Overview IFRA Request a quote

  • Identifiers

    CAS number
    125-40-6

    Molecular formula
    C10H16N2O3

    SMILES
    CCC(C)C1(C(=O)NC(=O)NC1=O)CC

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Odorless 38.86%
    Mint 36.28%
    Cooling 31.89%
    Herbal 31.2%
    Spicy 30.8%
    Woody 19.6%
    Camphoreous 18.42%
    Sweet 17.61%
    Burnt 17.37%
    Warm 16.32%

     

    Flavor
    Bitter 61.96%
    Cedarleaf 21.57%
    Lovage 19.7%
    Odorless 19.68%
    Basil 19.35%
    Leaves 19.28%
    Ripe apricot 18.83%
    Broom 18.8%
    Nitrile 18.79%
    Red fruit 18.66%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    1.6

    pKa est.
    8.78 (weak base)

    Molecular weight
    212.25 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    384°C

    Melting point expt.

    • 166.5 °C
    • 165-168 °C

    Flash point

    • 154.68 ˚C est.

    Solubility expt.

    • WHITE POWDER; PRACTICALLY INSOL IN BENZENE & ABS ETHER /SODIUM SALT/
    • 1.39e+00 g/L

  • Synonyms

    • butabarbital
    • Secbutabarbital
    • Secbutobarbitone
    • Butatab
    • Butabarbitone
    • Secbubarbital
    • Medarsed
    • Unicelles
    • Butisol
    • Nilox
    • Butrate
    • Butatal
    • Butabarb
    • 125-40-6
    • sec-Butobarbitone
    • Buticaps
    • 5-sec-Butyl-5-ethylbarbituric acid
    • 5-Ethyl-5-(1-methylpropyl)barbituric acid
    • 5-sec-Butyl-5-ethylmalonyl urea
    • Barbituric acid, 5-sec-butyl-5-ethyl-
    • 2,4,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylpropyl)-
    • Sodium butabarbital
    • Butabarbital ciii
    • NSC 27517
    • Butabarbital (USP)
    • Butabarbital [USP]
    • 5-Ethyl-5-(1-methylpropyl)-2,4,6(1H,3H,5H)-pyrimidinetrione
    • NSC27517
    • CHEBI:3228
    • P0078O25A9
    • 5-Sec-butyl-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione
    • 5-sec-butyl-5-ethylpyrimidine-2,4,6(1H,3H,5H)-trione
    • Butabarbital (VAN)
    • Secbutobarbital
    • Secbutabarbitale
    • Secbutabarbitalum
    • Secbutabarbitale [DCIT]
    • Secbutabarbital; Butabarbital
    • Secbutabarbitalum [INN-Latin]
    • Secbutabarbital [INN]
    • 5-Ethyl-5-(1-methylpropyl)barbiturate
    • HSDB 3018
    • 5-butan-2-yl-5-ethyl-1,3-diazinane-2,4,6-trione
    • WLN: T6VMVMV FHJ FY2 & 1 F2
    • EINECS 204-738-6
    • BRN 0199127
    • UNII-P0078O25A9
    • Secbutabarbital (BAN)
    • BUTABARBITAL [MI]
    • 5-SEC-BUTYL-5-ETHYL-BARBITURIC ACID
    • Pyridium plus (Salt/Mix)
    • CHEMBL449
    • BUTABARBITAL [HSDB]
    • Secbutabarbital [INN:BAN]
    • BUTABARBITAL [VANDF]
    • SCHEMBL79254
    • GTPL7137
    • SECBUTABARBITAL [MART.]
    • DTXSID2022709
    • SCHEMBL22556204
    • SECBUTABARBITAL [WHO-DD]
    • Butabarbital, 1mg/ml in Methanol
    • 5-(butan-2-yl)-5-ethylpyrimidine-2,4,6(1H,3H,5H)-trione
    • BUTABARBITAL [USP IMPURITY]
    • BUTABARBITAL CIII [USP-RS]
    • 5-ethyl-5-(1-methylpropyl)pyrimidine-2,4,6(1H,3H,5H)-trione
    • QYB56564
    • BUTABARBITAL [USP MONOGRAPH]
    • HY-U00167
    • NSC-27517
    • AKOS015962208
    • CS-7224
    • DB00237
    • AC-16078
    • NS00008671
    • C07827
    • D03180
    • Q410608
    • 5-(butan-2-yl)-5-ethyl-1,3-diazinane-2,4,6-trione
    • 5-Sec-butyl-5-ethyl-2,4,6(1H,3H,5H)-pyrimidinetrione #
    • 2,6(1H,3H,5H)-Pyrimidinetrione, 5-ethyl-5-(1-methylpropyl)-
    • 5-(butan-2-yl)-5-ethyl-4,6-dihydroxy-2,5-dihydropyrimidin-2-one

  • Applications

    Butabarbital is a barbiturate historically used as a sedative and hypnotic active ingredient in pharmaceutical formulations, typically in tablet or liquid preparations for sleep induction. In medicinal chemistry and pharmaceutical research, it may be used as a starting material or reference compound for the synthesis and evaluation of related barbiturate derivatives. It is handled under regulatory control and used within licensed pharmaceutical manufacturing and research settings. In academic and industry laboratories, butabarbital is sometimes encountered as a benchmark in barbiturate analysis and method development, under appropriate safeguards and regulatory compliance.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 21.02
    methanol 31.45
    isopropanol 12.17
    water 0.41
    ethyl acetate 34.33
    n-propanol 18.16
    acetone 57.65
    n-butanol 15.43
    acetonitrile 20.35
    DMF 163.73
    toluene 17.56
    isobutanol 11.83
    1,4-dioxane 38.36
    methyl acetate 38.29
    THF 200.2
    2-butanone 60.75
    n-pentanol 10.55
    sec-butanol 14.69
    n-hexane 0.67
    ethylene glycol 12.5
    NMP 388.17
    cyclohexane 0.77
    DMSO 326.59
    n-butyl acetate 26.67
    n-octanol 3.33
    chloroform 72.62
    n-propyl acetate 16.54
    acetic acid 47.67
    dichloromethane 86.5
    cyclohexanone 99.8
    propylene glycol 16.3
    isopropyl acetate 21.16
    DMAc 152.03
    2-ethoxyethanol 28.27
    isopentanol 13.57
    n-heptane 0.38
    ethyl formate 26.45
    1,2-dichloroethane 62.1
    n-hexanol 13.05
    2-methoxyethanol 69.24
    isobutyl acetate 9.23
    tetrachloromethane 8.7
    n-pentyl acetate 15.35
    transcutol 47.05
    n-heptanol 5.58
    ethylbenzene 7.2
    MIBK 24.84
    2-propoxyethanol 48.33
    tert-butanol 14.77
    MTBE 11.02
    2-butoxyethanol 21.19
    propionic acid 35.9
    o-xylene 11.52
    formic acid 39.09
    diethyl ether 13.08
    m-xylene 11.39
    p-xylene 8.92
    chlorobenzene 33.51
    dimethyl carbonate 32.14
    n-octane 0.12
    formamide 62.6
    cyclopentanone 206.39
    2-pentanone 46.94
    anisole 21.25
    cyclopentyl methyl ether 44.65
    gamma-butyrolactone 238.08
    1-methoxy-2-propanol 51.88
    pyridine 71.82
    3-pentanone 35.88
    furfural 181.36
    n-dodecane 0.1
    diethylene glycol 44.91
    diisopropyl ether 3.32
    tert-amyl alcohol 16.91
    acetylacetone 65.34
    n-hexadecane 0.13
    acetophenone 33.14
    methyl propionate 45.66
    isopentyl acetate 24.09
    trichloroethylene 159.48
    n-nonanol 3.27
    cyclohexanol 16.04
    benzyl alcohol 22.45
    2-ethylhexanol 7.5
    isooctanol 4.44
    dipropyl ether 6.29
    1,2-dichlorobenzene 33.86
    ethyl lactate 16.0
    propylene carbonate 91.46
    n-methylformamide 76.57
    2-pentanol 9.46
    n-pentane 0.55
    1-propoxy-2-propanol 28.46
    1-methoxy-2-propyl acetate 45.17
    2-(2-methoxypropoxy) propanol 25.2
    mesitylene 5.61
    ε-caprolactone 82.99
    p-cymene 5.26
    epichlorohydrin 214.35
    1,1,1-trichloroethane 43.35
    2-aminoethanol 20.18
    morpholine-4-carbaldehyde 139.66
    sulfolane 449.83
    2,2,4-trimethylpentane 0.59
    2-methyltetrahydrofuran 84.39
    n-hexyl acetate 18.04
    isooctane 0.35
    2-(2-butoxyethoxy)ethanol 24.81
    sec-butyl acetate 12.42
    tert-butyl acetate 27.76
    decalin 0.87
    glycerin 35.61
    diglyme 49.51
    acrylic acid 48.04
    isopropyl myristate 5.13
    n-butyric acid 37.68
    acetyl acetate 24.01
    di(2-ethylhexyl) phthalate 12.37
    ethyl propionate 20.23
    nitromethane 120.69
    1,2-diethoxyethane 10.97
    benzonitrile 25.6
    trioctyl phosphate 7.19
    1-bromopropane 19.09
    gamma-valerolactone 209.62
    n-decanol 2.26
    triethyl phosphate 13.96
    4-methyl-2-pentanol 6.16
    propionitrile 17.79
    vinylene carbonate 69.85
    1,1,2-trichlorotrifluoroethane 129.48
    DMS 32.7
    cumene 4.89
    2-octanol 3.17
    2-hexanone 22.33
    octyl acetate 8.33
    limonene 7.12
    1,2-dimethoxyethane 44.03
    ethyl orthosilicate 10.66
    tributyl phosphate 9.58
    diacetone alcohol 49.2
    N,N-dimethylaniline 15.68
    acrylonitrile 35.54
    aniline 30.57
    1,3-propanediol 26.62
    bromobenzene 30.41
    dibromomethane 46.95
    1,1,2,2-tetrachloroethane 101.87
    2-methyl-cyclohexyl acetate 19.84
    tetrabutyl urea 14.81
    diisobutyl methanol 4.14
    2-phenylethanol 24.72
    styrene 8.22
    dioctyl adipate 11.81
    dimethyl sulfate 108.56
    ethyl butyrate 17.39
    methyl lactate 39.95
    butyl lactate 18.51
    diethyl carbonate 13.14
    propanediol butyl ether 18.7
    triethyl orthoformate 11.85
    p-tert-butyltoluene 5.04
    methyl 4-tert-butylbenzoate 30.23
    morpholine 63.08
    tert-butylamine 6.0
    n-dodecanol 1.52
    dimethoxymethane 60.99
    ethylene carbonate 44.29
    cyrene 52.39
    2-ethoxyethyl acetate 27.2
    2-ethylhexyl acetate 18.47
    1,2,4-trichlorobenzene 51.47
    4-methylpyridine 70.47
    dibutyl ether 2.91
    2,6-dimethyl-4-heptanol 4.14
    DEF 56.16
    dimethyl isosorbide 75.03
    tetrachloroethylene 54.7
    eugenol 29.86
    triacetin 22.07
    span 80 19.51
    1,4-butanediol 9.26
    1,1-dichloroethane 38.26
    2-methyl-1-pentanol 11.59
    methyl formate 60.57
    2-methyl-1-butanol 14.5
    n-decane 0.18
    butyronitrile 17.15
    3,7-dimethyl-1-octanol 4.27
    1-chlorooctane 2.05
    1-chlorotetradecane 0.7
    n-nonane 0.16
    undecane 0.13
    tert-butylcyclohexane 0.75
    cyclooctane 0.31
    cyclopentanol 31.39
    tetrahydropyran 34.96
    tert-amyl methyl ether 13.75
    2,5,8-trioxanonane 33.48
    1-hexene 3.46
    2-isopropoxyethanol 16.81
    2,2,2-trifluoroethanol 32.61
    methyl butyrate 26.31

    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