Basic information
- CAS
99180-92-4- Standard SMILES
C#CC(C)(CC)OC(=O)CCC- InChIKey
WCGNDYQBXOEEBW-UHFFFAOYSA-N- Molecular formula
- C10H16O2
- Average molar mass
- 168.23 g/mol
- Monoisotopic mass
- 168.11502975
Names & identifiers
- Preferred name
- Butyric acid, 3-methyl-1-pentyn-3-yl ester
- IUPAC
- 3-methylpent-1-yn-3-yl butanoate
Names & synonyms
99180-92-4BUTYRIC ACID, 3-METHYL-1-PENTYN-3-YL ESTERRefChem:10804803-methylpent-1-yn-3-yl butanoate1-Pentyn-3-ol, 3-methyl-, butyrateBRN 17649064-02-00-00794 (Beilstein Handbook Reference)DTXSID10912847
Database identifiers
- CAS
99180-92-4- PubChem CID
- 57482
- DTXSID
DTXSID10912847- Nikkaji
- J67.395A
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 199
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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