Basic information
- CAS
628-00-2- Standard SMILES
CCCCCC(C)S- InChIKey
DAZNOIJJVKASGS-UHFFFAOYSA-N- Molecular formula
- C7H16S
- Average molar mass
- 132.27 g/mol
- Monoisotopic mass
- 132.09727168
Overview
2-Heptanethiol is an alkanethiol.
Names & identifiers
- Preferred name
- 2-Heptanethiol
- IUPAC
- heptane-2-thiol
- English name
- 2-HEPTANETHIOL
- Molecular formula
- C7H16S
- Molecular weight
- 132.27
Names & synonyms
2-heptanethiolheptane-2-thiol628-00-2Heptan-2-thiolLD4W307RIHFEMA NO. 4128DTXSID90978461RefChem:472813DTXCID801405776613-083-92-Heptylthiol(+-)-2-Heptanethiol
Show more names
UNII-LD4W307RIH2-heptanthiol2-heptane thiolSCHEMBL276343SCHEMBL2763442-HEPTANETHIOL [FHFI]SCHEMBL1263173(+/-)-2-HEPTANETHIOL
Database identifiers
- CAS
628-00-2- PubChem CID
- 522071
- DTXSID
DTXSID90978461- ChEBI
CHEBI:169377- UNII
- LD4W307RIH
- EC Number
- 613-083-9
- Nikkaji
- J96.093D
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 43.7
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Thiols
SpringerMaterials PropertiesBoiling point
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.839-0.844
Flavoring AgentsEU Flavoring substances
Solubility
Slightly soluble in water
Soluble (in ethanol)
Boiling Point98-99 °C (103 mm Hg)
Refractive Index1.442-1.445 (25 °C)
Physical DescriptionColourless liquid; Pungent, sulfureous odour
Physicochemical properties
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
Warning
H302 (> 99.9%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1379 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationCommission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hazards SummarySafe when used as a flavoring agent in food; [JECFA] See 1-Heptanethiol. See THIOLS.
Hazard Classes and CategoriesAcute Tox. 4 (> 99.9%)
Toxicology
Adverse EffectsOther Poison - Chemical Asphyxiant
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H335-H302-H315-H319
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Uses & manufacturing
UsesUsed as flavoring agent or adjuvant; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Suppliers5 total
北京福源坊科技有限公司010-57903446 15869909019 · [email protected]
石家庄元冲生物科技有限公司+86-18033710157 18033710157 · [email protected]
BOC Sciences[email protected]
LYSCHEM International LLC13911018262 · [email protected]
陕西缔都化学有限公司17691182729 17392216275 · [email protected]
Additional notes
DefinitionChEBI: 2-Heptanethiol is an alkanethiol.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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