Acetic acid, 2-mercapto-, nonyl ester
Basic information
- CAS
3746-40-5- Standard SMILES
CCCCCCCCCOC(=O)CS- InChIKey
YRIQTCODFIJDKE-UHFFFAOYSA-N- Molecular formula
- C11H22O2S
- Average molar mass
- 218.36 g/mol
- Monoisotopic mass
- 218.13405111
Names & identifiers
- Preferred name
- Acetic acid, 2-mercapto-, nonyl ester
- IUPAC
- nonyl 2-sulfanylacetate
- English name
- nonyl mercaptoacetate
- Molecular formula
- C11H22O2S
- Molecular weight
- 218.36
Names & synonyms
Nonyl mercaptoacetateEINECS 223-139-0Acetic acid, 2-mercapto-, nonyl esterRefChem:552167223-139-0nonyl 2-sulfanylacetate3746-40-5Acetic acid, mercapto-, nonyl esternonyl sulfanylacetateSCHEMBL1891774DTXSID4063161YRIQTCODFIJDKE-UHFFFAOYSA-N
Show more names
Thioglycollic acid nonyl esterMercaptoacetic acid nonyl ester2-Mercaptoacetic acid nonyl ester
AKOS024334265NS00030198
Database identifiers
- CAS
3746-40-5- PubChem CID
- 23882
- DTXSID
DTXSID4063161- EC Number
- 223-139-0
- Nikkaji
- J217.641F
Properties
Computed structural properties
- XLogP
- 4.3
- Topological polar surface area
- 27.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 10
- Heavy atoms
- 14
- Formal charge
- 0
- Complexity
- 137
Physicochemical properties
- Boiling point
- 294 · 294.0±13.0 °C(Predicted)
- Density
- 0.959 · 0.959±0.06 g/cm3(Predicted)
- pka
- 7.97 · 7.97±0.10(Predicted)
- LogP
- 4.701 · 4.701 (est)
- EPA Substance Registry System
- Acetic acid, mercapto-, nonyl ester (3746-40-5)
- Symbol(GHS)
- 7 · GHS07,GHS09
- Signal word
- Warning
- Hazard statements
- 319 · H319-H411
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P
- TSCA
- TSCA listed
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesEye Irrit. 2 (100%)
Safety data
- tsca
- TSCA listed
- Signal word
- Warning
- Symbol(GHS)
- GHS07,GHS09
- Hazard statements
- H319-H411
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationAcetic acid, 2-mercapto-, nonyl ester: INACTIVE
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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