Basic information
- CAS
54957-02-7- Standard SMILES
CC(O)C(C)SC(C)C(C)S- InChIKey
PHLKBLKTWMSFGF-UHFFFAOYSA-N- Molecular formula
- C8H18OS2
- Average molar mass
- 194.4 g/mol
- Monoisotopic mass
- 194.07990754
Overview
3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol is a secondary alcohol.
Names & identifiers
- Preferred name
- 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol
- IUPAC
- 3-(3-sulfanylbutan-2-ylsulfanyl)butan-2-ol
- English name
- 3-((2-Mercapto-1-methylpropyl)thio)-2-butanol
- Molecular formula
- C8H18OS2
- Molecular weight
- 194.36
Names & synonyms
3-((2-Mercapto-1-methylpropyl)thio)-2-butanol54957-02-7FEMA No. 3509roasted butanolUNII-T27YXW53EFT27YXW53EF3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol2-Butanol, 3-((2-mercapto-1-methylpropyl)thio)-THIONOL 9663-[(3-SULFANYLBUTAN-2-YL)SULFANYL]BUTAN-2-OLDTXSID908664552-Butanol, 3-[(2-mercapto-1-methylpropyl)thio]-
Show more names
FEMA 3509a-Methyl-§-mercaptopropyl sulfideα-Methyl-β-hydroxypropyl-hydroxypropyl a-methyl-§3-(3-Mercaptobutan-2-ylthio)butan-2-ol3-(3-mercaptobutan-2-ylthio)-2-butanol3-(3-sulfanylbutan-2-ylsulfanyl)butan-2-ol2-Butanol, 3-(2-mercapto-1-methylpropyl)thio-
.ALPHA.-METHYL-.BETA.-HYDROXYPROPYL.ALPHA.-METHYL-.BETA.-MERCAPTOPROPYL SULFIDE [FHFI].ALPHA.-METHYL-.BETA.-MERCAPTOPROPYL .ALPHA.'-METHYL-.BETA.'-HYDROXYPROPYL SULFIDE3-((3-Sulfanylbutan-2-yl)sulfanyl)butan-2-olRefChem:91981DTXCID70814737(+-)-3-((2-MERCAPTO-1-METHYLPROPYL)THIO)-2-BUTANOL3-((2-MERCAPTO-1-METHYLPROPYL)THIO)-2-BUTANOL, (+-)-ALPHA-METHYL-BETA-HYDROXYPROPYLALPHA-METHYL-BETA-MERCAPTOPROPYL SULFIDE
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 108
Experimental & physicochemical properties
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density1.040-1.050
Flavoring AgentsEU Flavoring substances
Solubility
insoluble in water; soluble in alcohol; slightly soluble in fat
(in ethanol)
Boiling Point
85.00 to 88.00 °C. @ 0.40 mm Hg
85-88 °C (0.4 mm Hg)
Refractive Index1.512-1.522
Physicochemical properties
- Boiling point
- 288 · 288.0±20.0 °C(Predicted)
- Density
- 1.035 · 1.035±0.06 g/cm3(Predicted)
- FEMA
- 3509 · 3509 | ALPHA-METHYL-BETA-HYDROXYPROPYL ALPHA-METHYL-BETA-MERCAPTOPROPYL SULFIDE
- FLAVIS Number
- 12.036 · 12.036 | 3-[(2-Mercapto-1-methylpropyl)thio]butan-2-ol
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 87.9% (80 of 91) of all reports.
Warning
H335 (12.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P271, P304+P340, P319, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 91 reports by companies from 3 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory Information
Chemical: 2-Butanol, 3-[(2-mercapto-1-methylpropyl)thio]-
2-Butanol, 3-(2-mercapto-1-methylpropyl)thio-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSTOT SE 3 (12.1%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Suppliers44 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
江苏普乐司生物科技有限公司0513-66017706 18551496367 · [email protected]
天津中信凯泰化工有限公司022-66880623 · [email protected]
石家庄利达化学品有限公司+86 (311) 8573-7996 · [email protected]
JINING XINHE CHEMICAL CO., LTD+8615318402391 · [email protected]
常州市华阳科技有限公司
Related reactions
1 records
Compound notes
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