2-Mercaptoethyl heptanoate
Basic information
- CAS
22909-87-1- Standard SMILES
CCCCCCC(=O)OCCS- InChIKey
RAQXZZCIQKGGNI-UHFFFAOYSA-N- Molecular formula
- C9H18O2S
- Average molar mass
- 190.31 g/mol
- Monoisotopic mass
- 190.10275099
Names & identifiers
- Preferred name
- 2-Mercaptoethyl heptanoate
- IUPAC
- 2-sulfanylethyl heptanoate
- English name
- 2-mercaptoethyl heptanoate
- Molecular formula
- C9H18O2S
- Molecular weight
- 190.30302
Names & synonyms
2-Mercaptoethyl heptanoateEINECS 245-317-7Heptanoic acid, 2-mercaptoethyl esterDTXSID9066839RefChem:87780DTXCID9036773245-317-722909-87-12-sulfanylethyl heptanoateM983UPE37DSCHEMBL6441893RAQXZZCIQKGGNI-UHFFFAOYSA-N
Show more names
Heptanoic acid 2-mercaptoethyl ester
NS00027295
Database identifiers
- CAS
22909-87-1- PubChem CID
- 89898
- DTXSID
DTXSID9066839- UNII
- M983UPE37D
- EC Number
- 245-317-7
- Nikkaji
- J318.357B
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 27.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 8
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 115
Physicochemical properties
- EPA Substance Registry System
- 2 · 2-Mercaptoethyl heptanoate (22909-87-1)
- 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.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationHeptanoic acid, 2-mercaptoethyl ester: INACTIVE
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Compound notes
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