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 Well soluble in IAA, DEP, MMB

    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 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
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%