3-Mercaptopropyl acetate
Basic information
- CAS
26473-61-0- Standard SMILES
CC(=O)OCCCS- InChIKey
FVSBSLZVZIYRRO-UHFFFAOYSA-N- Molecular formula
- C5H10O2S
- Average molar mass
- 134.2 g/mol
- Monoisotopic mass
- 134.04015056
Names & identifiers
- Preferred name
- 3-Mercaptopropyl acetate
- IUPAC
- 3-sulfanylpropyl acetate
- English name
- 1-Propanol, 3-mercapto-, 1-acetate
- Molecular formula
- C5H10O2S
- Molecular weight
- 134.2
Names & synonyms
3-mercaptopropyl acetate26473-61-0RefChem:502937667-943-33-sulfanylpropyl acetate1-Propanol, 3-mercapto-, 1-acetate3-sulfanylpropylacetateSCHEMBL10402308SCHEMBL10402309FVSBSLZVZIYRRO-UHFFFAOYSA-NDTXSID201376967MFCD00090828
Show more names
AKOS024432455EN300-189268G90810
Database identifiers
- CAS
26473-61-0- PubChem CID
- 526192
- DTXSID
DTXSID201376967- EC Number
- 667-943-3
- Nikkaji
- J2.377.568I
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 27.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 72.8
Physicochemical properties
- Boiling point
- 87 °C · 87 °C(Press: 20 Torr)
- Density
- 1.043 · 1.043±0.06 g/cm3(Predicted)
- pka
- 10.09 · 10.09±0.10(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
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 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
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Related reactions
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Compound notes
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