Basic information
- CAS
2956-12-9- Standard SMILES
C=CCSC(=S)OCCCCC- InChIKey
WTPBLTFCXYTHNZ-UHFFFAOYSA-N- Molecular formula
- C9H16OS2
- Average molar mass
- 204.4 g/mol
- Monoisotopic mass
- 204.06425748
Names & identifiers
- Preferred name
- S-Allyl O-pentyl dithiocarbonate
- IUPAC
- O-pentyl prop-2-enylsulfanylmethanethioate
- English name
- S-allyl O-pentyl dithiocarbonate
- Molecular formula
- C9H16OS2
- Molecular weight
- 204.35
Names & synonyms
S-Allyl O-pentyl dithiocarbonate2956-12-9DTXSID2062741EINECS 220-977-9Carbonodithioic acid, O-pentyl S-(2-propen-1-yl) esterRefChem:884198DTXCID8038019220-977-9Carbonodithioic acid, O-pentyl S-2-propenyl esterO-pentyl prop-2-enylsulfanylmethanethioateSCHEMBL10970569WTPBLTFCXYTHNZ-UHFFFAOYSA-N
Show more names
pentylxanthic acid, allyl esterDithiocarbonic acid S-allyl O-pentyl esterCARBONODITHIOICACID,ORTHO-PENTYLS-2-PROPENYLESTER
NS00021106O-Pentyl S-(prop-2-en-1-yl) carbonodithioate
Database identifiers
- CAS
2956-12-9- PubChem CID
- 76289
- DTXSID
DTXSID2062741- EC Number
- 220-977-9
- Nikkaji
- J306.880C
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 66.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 134
Physicochemical properties
- Boiling point
- 280.51 ℃[at · 280.51℃[at 101 325 Pa]
- Density
- 1.037 · 1.037[at 20℃]
- vapor pressure
- 0.421 Pa · 0.421Pa at 25℃
- pka
- 8.5 · 8.5[at 20 ℃]
- Water Solubility
- 5.672 mg/L · 5.672mg/L at 25℃
- LogP
- 3.33 at · 3.33 at 25℃
- EPA Substance Registry System
- -2 · Carbonodithioic acid, O-pentyl S-2-propenyl ester (2956-12-9)
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H227
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P210-P280-P370+P378-P403+P235-P501-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
- RIDADR
- 1993 · 1993
- TSCA
- TSCA listed
- HazardClass
- 3.2 · 3.2
- PackingGroup
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
Danger
H228 (21.1%): Flammable solid [Danger Flammable solids]
P203, P210, P240, P241, P260, P261, P262, P264, P264+P265, P270, P272, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P318, P319, P321, P330, P332+P317, P333+P317, P361+P364, P362+P364, P363, P370+P378, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 19 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Carbonodithioic acid, O-pentyl S-(2-propen-1-yl) ester
REACH registered substance: S-allyl O-pentyl dithiocarbonate (EC: 220-977-9)
Carbonodithioic acid, O-pentyl S-2-propenyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesFlam. Sol. 1 (21.1%)
Safety data
- tsca
- TSCA listed
- ridadr
- 1993
- Signal word
- Warning
- Symbol(GHS)
- GHS02,GHS07
- hazard_class
- 3.2
- packing_group
- III
- Hazard statements
- H302-H315-H319-H227
- REACH Registrations
- Active
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationCarbonodithioic acid, O-pentyl S-(2-propen-1-yl) ester: ACTIVE
Suppliers3 total
海蔚化学86-21-51086038 · [email protected]
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
XIAMEN AMITY INDUSTRY AND TRADE CO., LTD.+8618950047208 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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