2-Butanethiol

Overview IFRA Botanical Request a quote

  • Identifiers

    CAS number
    513-53-1

    Molecular formula
    C4H10S

    SMILES
    CCC(C)S

    Safety labels

    Flammable
    Flammable

    Irritant
    Irritant

    Environmental Hazard
    Environmental

  • Odor profile

    Sulfurous 88.91%
    Meaty 81.62%
    Onion 68.85%
    Savory 60.19%
    Roasted 59.35%
    Garlic 55.02%
    Alliaceous 49.9%
    Coffee 48.07%
    Vegetable 44.77%
    Beefy 42.35%

    Scent© AI

  • Properties

    XLogP3-AA
    1.8

    pKa est.
    11.11 (strong base)

    Molecular weight
    90.19 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra fast

    Melting point expt.

    • -165 °C
    • Liquid molar volume = 0.109430 cu m/kmol. IG Heat of Formation = -9.66X10+7 J/kmol. Heat of fusion at melting point = 6.477X10+6 J/kmol

    Boiling point

    • 84-85 °C

    Flash point est.
    -12.58 ˚C

    Flash point expt.

    • -10 °F (-23 °C) (Closed cup)

    Solubility expt.

    • Very sol in alc, ether, liquid hydrogen sulfide
    • In water, 1.32X10+3 mg/L at 20 °C

  • Synonyms

    • 2-Butanethiol
    • 513-53-1
    • butane-2-thiol
    • SEC-BUTYL MERCAPTAN
    • 2-Butyl mercaptan
    • 2-Mercaptobutane
    • sec-Butanethiol
    • sec-Butyl thiol
    • 1-Methyl-1-propanethiol
    • sec-Butyl thioalcohol
    • secondary Butylmercaptan
    • 2-Butylmercaptan
    • 2-Butylthiol
    • UNII-Y2D731QBYN
    • DTXSID1041396
    • sec-C4H9SH
    • HSDB 1610
    • EINECS 208-165-2
    • NSC 78417
    • NSC-78417
    • Y2D731QBYN
    • 3-METHYL-2-PROPANETHIOL
    • DTXCID9021396
    • SEC-BUTYL MERCAPTAN [MI]
    • SEC-BUTYL MERCAPTAN [HSDB]
    • 2-BUTANETHIOL, (+/-)-
    • secButanethiol
    • 2mercaptobutane
    • 2butanethiol
    • 2Butylmercaptan
    • secButyl thiol
    • 2Butyl mercaptan
    • sec-butylmercaptan
    • sec-Butyl mecaptan
    • secButyl thioalcohol
    • 1-methylpropanethiol
    • 1Methyl1propanethiol
    • MFCD00004865
    • sec.-Butyl thioalcohol
    • 1-methyl-1-propanthiol
    • 2-Butanethiol, 98%
    • sec-Butyl hydrosulfide #
    • 2-Butanethiol, >=98%
    • 1-methyl-1-propyl mercaptan
    • CHEMBL3183438
    • NSC78417
    • Tox21_301086
    • AKOS000120417
    • AKOS017278348
    • NCGC00248283-01
    • NCGC00254987-01
    • CAS-513-53-1
    • DB-021135
    • B0686
    • NS00021185
    • EN300-20452
    • Q27294175

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 229.89
    methanol 166.71
    isopropanol 201.58
    water 0.45
    ethyl acetate 233.84
    n-propanol 226.3
    acetone 177.36
    n-butanol 267.66
    acetonitrile 143.63
    DMF 124.17
    toluene 128.38
    isobutanol 152.52
    1,4-dioxane 343.92
    methyl acetate 170.36
    THF 546.26
    2-butanone 225.76
    n-pentanol 181.38
    sec-butanol 240.1
    n-hexane 95.05
    ethylene glycol 37.73
    NMP 153.15
    cyclohexane 109.89
    DMSO 150.67
    n-butyl acetate 336.67
    n-octanol 172.91
    chloroform 469.81
    n-propyl acetate 141.82
    acetic acid 142.09
    dichloromethane 284.97
    cyclohexanone 258.74
    propylene glycol 83.3
    isopropyl acetate 162.45
    DMAc 155.6
    2-ethoxyethanol 172.81
    isopentanol 207.94
    n-heptane 148.72
    ethyl formate 94.11
    1,2-dichloroethane 166.93
    n-hexanol 384.19
    2-methoxyethanol 251.98
    isobutyl acetate 99.09
    tetrachloromethane 141.59
    n-pentyl acetate 170.24
    transcutol 629.0
    n-heptanol 184.95
    ethylbenzene 64.66
    MIBK 141.28
    2-propoxyethanol 375.68
    tert-butanol 263.72
    MTBE 276.1
    2-butoxyethanol 231.37
    propionic acid 144.8
    o-xylene 81.87
    formic acid 32.26
    diethyl ether 320.53
    m-xylene 86.73
    p-xylene 78.41
    chlorobenzene 142.29
    dimethyl carbonate 44.49
    n-octane 46.3
    formamide 44.1
    cyclopentanone 266.59
    2-pentanone 223.23
    anisole 130.28
    cyclopentyl methyl ether 252.02
    gamma-butyrolactone 205.07
    1-methoxy-2-propanol 238.95
    pyridine 252.54
    3-pentanone 170.46
    furfural 196.14
    n-dodecane 28.73
    diethylene glycol 197.99
    diisopropyl ether 115.64
    tert-amyl alcohol 272.39
    acetylacetone 186.26
    n-hexadecane 30.98
    acetophenone 101.76
    methyl propionate 137.95
    isopentyl acetate 233.11
    trichloroethylene 304.11
    n-nonanol 160.2
    cyclohexanol 197.29
    benzyl alcohol 103.76
    2-ethylhexanol 255.15
    isooctanol 135.71
    dipropyl ether 305.89
    1,2-dichlorobenzene 111.75
    ethyl lactate 67.08
    propylene carbonate 136.56
    n-methylformamide 70.36
    2-pentanol 214.18
    n-pentane 106.22
    1-propoxy-2-propanol 352.04
    1-methoxy-2-propyl acetate 221.86
    2-(2-methoxypropoxy) propanol 196.42
    mesitylene 59.15
    ε-caprolactone 224.71
    p-cymene 87.73
    epichlorohydrin 230.33
    1,1,1-trichloroethane 244.39
    2-aminoethanol 93.73
    morpholine-4-carbaldehyde 199.4
    sulfolane 197.34
    2,2,4-trimethylpentane 46.11
    2-methyltetrahydrofuran 406.02
    n-hexyl acetate 208.26
    isooctane 33.82
    2-(2-butoxyethoxy)ethanol 281.08
    sec-butyl acetate 112.0
    tert-butyl acetate 186.26
    decalin 42.53
    glycerin 91.84
    diglyme 386.93
    acrylic acid 103.59
    isopropyl myristate 97.51
    n-butyric acid 248.67
    acetyl acetate 137.79
    di(2-ethylhexyl) phthalate 79.86
    ethyl propionate 119.33
    nitromethane 140.66
    1,2-diethoxyethane 318.81
    benzonitrile 132.17
    trioctyl phosphate 66.34
    1-bromopropane 223.07
    gamma-valerolactone 250.54
    n-decanol 119.11
    triethyl phosphate 83.19
    4-methyl-2-pentanol 127.02
    propionitrile 162.67
    vinylene carbonate 108.08
    1,1,2-trichlorotrifluoroethane 190.92
    DMS 99.01
    cumene 51.21
    2-octanol 123.93
    2-hexanone 169.46
    octyl acetate 124.94
    limonene 148.04
    1,2-dimethoxyethane 258.12
    ethyl orthosilicate 94.74
    tributyl phosphate 76.7
    diacetone alcohol 198.88
    N,N-dimethylaniline 86.06
    acrylonitrile 130.93
    aniline 149.27
    1,3-propanediol 144.94
    bromobenzene 138.0
    dibromomethane 251.53
    1,1,2,2-tetrachloroethane 273.27
    2-methyl-cyclohexyl acetate 143.56
    tetrabutyl urea 89.71
    diisobutyl methanol 131.25
    2-phenylethanol 174.69
    styrene 85.28
    dioctyl adipate 114.64
    dimethyl sulfate 55.42
    ethyl butyrate 214.32
    methyl lactate 74.21
    butyl lactate 128.21
    diethyl carbonate 116.13
    propanediol butyl ether 174.13
    triethyl orthoformate 166.32
    p-tert-butyltoluene 90.83
    methyl 4-tert-butylbenzoate 128.19
    morpholine 388.28
    tert-butylamine 204.79
    n-dodecanol 91.5
    dimethoxymethane 135.96
    ethylene carbonate 97.64
    cyrene 114.46
    2-ethoxyethyl acetate 177.7
    2-ethylhexyl acetate 207.45
    1,2,4-trichlorobenzene 143.14
    4-methylpyridine 214.87
    dibutyl ether 214.7
    2,6-dimethyl-4-heptanol 131.25
    DEF 172.93
    dimethyl isosorbide 240.06
    tetrachloroethylene 197.63
    eugenol 131.23
    triacetin 158.96
    span 80 210.44
    1,4-butanediol 58.28
    1,1-dichloroethane 220.14
    2-methyl-1-pentanol 167.85
    methyl formate 46.27
    2-methyl-1-butanol 196.88
    n-decane 51.5
    butyronitrile 209.77
    3,7-dimethyl-1-octanol 163.96
    1-chlorooctane 119.52
    1-chlorotetradecane 49.49
    n-nonane 54.72
    undecane 36.68
    tert-butylcyclohexane 43.17
    cyclooctane 49.86
    cyclopentanol 189.63
    tetrahydropyran 428.25
    tert-amyl methyl ether 209.58
    2,5,8-trioxanonane 271.31
    1-hexene 190.01
    2-isopropoxyethanol 155.57
    2,2,2-trifluoroethanol 45.74
    methyl butyrate 139.18

    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

Botanical

Name CAS Botanical Proportion
Asafoetida (Pakistan) 2 9000-04-8 Ferula assafoetida L., fam. Apiaceae (Umbelliferae) 0.01%