1-(Methylsulfanyl)dodecane
Basic information
- CAS
3698-89-3- Standard SMILES
CCCCCCCCCCCCSC- InChIKey
KJWHJDGMOQJLGF-UHFFFAOYSA-N- Molecular formula
- C13H28S
- Average molar mass
- 216.43 g/mol
- Monoisotopic mass
- 216.19117207
Names & identifiers
- Preferred name
- 1-(Methylsulfanyl)dodecane
- IUPAC
- 1-methylsulfanyldodecane
- English name
- Dodecyl methyl sulfide
- Molecular formula
- C13H28S
- Molecular weight
- 216.43
Names & synonyms
Dodecyl methyl sulfide3698-89-31-(Methylsulfanyl)dodecane2-ThiatetradecaneMethylthiododecaneMethyl lauryl sulfideDodecane, 1-(methylthio)-Dodecyl methyl sulphide1-(Methylthio)dodecaneSulfide, dodecyl methylMethyl n-dodecyl sulfideN-DODECYL METHYL SULFIDE
Show more names
dodecyl(Methyl)sulfaneDodecylMethylSulfide>N-DODECYL METHYL SULFIDE
1-MethylthiododecaneMETHYL DODECYL SULFIDENSC 8788977BO1DV08UDTXSID2044929EINECS 223-028-7EC 223-028-7NSC-87889
Database identifiers
- CAS
3698-89-3- PubChem CID
- 77287
- DTXSID
DTXSID2044929- ChEMBL
CHEMBL3184767- UNII
- 77BO1DV08U
- EC Number
- 223-028-7
- Nikkaji
- J205.613E
Properties
Computed structural properties
- XLogP
- 6.5
- Topological polar surface area
- 25.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 11
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 91.2
Experimental & physicochemical properties
Physical DescriptionLiquid
Physicochemical properties
- Melting point
- -2 °C · -2°C(lit.)
- Boiling point
- 110 °C/0.2 · 110 °C/0.2 mmHg (lit.)
- Density
- 0.816 g/mL · 0.816 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.4610(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- form
- Liquid
- color
- Colorless to Almost colorless
- Henry's Law Constant
- 1.8 · 1.8×10-3 mol/(m3Pa) at 25℃, Yaws et al. (2003)
- InChI
- 1S/C13H28S/c1-3-4-5-6-7-8-9-10-11-12-13-14-2/h3-13H2,1-2H3
- InChIKey
- KJWHJDGMOQJLGF-UHFFFAOYSA-N
- SMILES
- CCCCCCCCCCCCSC
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 0.9% (1 of 114) of reports.
Danger
H304 (33.3%): May be fatal if swallowed and enters airways [Danger Aspiration hazard]
P261, P264, P264+P265, P272, P273, P280, P301+P316, P302+P352, P305+P354+P338, P317, P321, P331, P332+P317, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 114 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Dodecane, 1-(methylthio)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Dodecane, 1-(methylthio)- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
REACH registered substance: Dodecyl methyl sulphide (EC: 223-028-7)
Hazard Classes and CategoriesAsp. Tox. 1 (33.3%)
Safety data
- PPE
- Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 3334
- hs_code
- 29309090
- Signal word
- Danger
- Symbol(GHS)
- GHS08
- Storage Class
- 10 - Combustible liquids
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 250,000 - <550,000 lb
Industry UsesIntermediate
General Manufacturing Information
Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing
Dodecane, 1-(methylthio)-: ACTIVE
Upstream & downstream products
Upstream raw materials
Downstream products
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Related reactions
0 records
No reaction records under the current filter.
Compound notes
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