Basic information
- Standard SMILES
CCCCCCCCSCCCCCCCC- InChIKey
LOXRGHGHQYWXJK-UHFFFAOYSA-N- Molecular formula
- C16H34S
- Average molar mass
- 258.5 g/mol
- Monoisotopic mass
- 258.23812226
Names & identifiers
- Preferred name
- Dioctyl sulfide
- IUPAC
- 1-octylsulfanyloctane
- English name
- DI-N-OCTYL SULFIDE
- Molecular formula
- C16H34S
- Molecular weight
- 258.51
Names & synonyms
Show more names
Database identifiers
- CAS
2690-08-6- PubChem CID
- 75901
- DTXSID
DTXSID1062594- ChEMBL
CHEMBL2398216- UNII
- KWB0X6Z9EG
- EC Number
- 220-259-5
- Nikkaji
- J97.166I
Properties
Computed structural properties
- XLogP
- 7.7
- Topological polar surface area
- 25.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 14
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 109
Experimental & physicochemical properties
Kovats Retention Index
1885;1875;1892;1838;1866.9;1885
2048
Physicochemical properties
- Melting point
- -1 °C · -1°C
- Boiling point
- 180 °C10 · 180 °C10 mm Hg(lit.)
- Density
- 0.842 g/mL · 0.842 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.462(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 2 · 2-8°C, stored under nitrogen
- form
- clear liquid
- color
- Colorless to Light yellow
- Specific Gravity
- 0.85 · 0.85
- Water Solubility
- 0.004678 mg/L · Solubility in water, 0.004678 mg/L @ 25°C (est)
- BRN
- 1701624 · 1701624
- InChI
- 1S/C16H34S/c1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2/h3-16H2,1-2H3
- InChIKey
- LOXRGHGHQYWXJK-UHFFFAOYSA-N
- SMILES
- CCCCCCCCSCCCCCCCC
- LogP
- 8.11 · 8.110 (est)
- CAS DataBase Reference
- 2690 · 2690-08-6(CAS DataBase Reference)
- FDA UNII
- 0 X6Z9EG · KWB0X6Z9EG
- EPA Substance Registry System
- 1 · Octane, 1,1'-thiobis- (2690-08-6)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 318 · H318
- Precautionary statements
- 280 · P280-P305+P351+P338
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 41 · 41
- Safety Statements
- 26 · 26-39
- WGK Germany
- 3 · 3
- F
- 13 · 13
- TSCA
- TSCA listed
- HS Code
- 2930.9 · 2930.90.9250
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 1 · Eye Dam. 1
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 3.7% (2 of 54) of reports.
Danger
H318 (72.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H319 (24.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H412 (14.8%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
P264+P265, P273, P280, P305+P351+P338, P305+P354+P338, P317, P337+P317, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 54 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 2 of 54 reports by companies.;There are 4 notifications provided by 52 of 54 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazards Summary
May cause irritation or injury to skin (pain, swelling, and blistering) and eyes (impaired vision), depending on severity of exposure and speed of treatment; Harmful by ingestion (may cause lung damage by aspiration); [Chevron Phillips MSDS] See Diethyl sulfide.
Toxicology
Regulatory information
Safety data
- F
- 13
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2930.90.9250
- risk_code
- 41
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- Xi
- safety_code
- 26-39
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H318
- Hazard Classifications
- Eye Dam. 1
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Uses & manufacturing
Uses
Used as a mineral collector; [Chevron Phillips MSDS]
Mining [Category: Industry]
Applications
UsesIt is employed as a pharmaceutical intermediate.
Upstream & downstream products
Downstream products
Suppliers50 total
Related reactions
Linked notes
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