Basic information
- CAS
33577-98-9- Standard SMILES
COC(=O)c1ccc(C#CC(C)(C)O)cc1- InChIKey
HPQVSXSPVIQMCE-UHFFFAOYSA-N- Molecular formula
- C13H14O3
- Average molar mass
- 218.25 g/mol
- Monoisotopic mass
- 218.0942943
Overview
Methyl 4-(3-hydroxy-3-methylbut-1-ynyl)benzoate is a benzoate ester.
Names & identifiers
- Preferred name
- Methyl 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoate
- IUPAC
- methyl 4-(3-hydroxy-3-methylbut-1-ynyl)benzoate
- English name
- 4-(3-Hydroxy-3-methylbut-1-ynyl)benzoic acid methyl ester
- Molecular formula
- C13H14O3
- Molecular weight
- 218.25
Names & synonyms
33577-98-9methyl 4-(3-hydroxy-3-methylbut-1-yn-1-yl)benzoateDTXSID90346025RefChem:355369DTXCID40297098methyl 4-(3-hydroxy-3-methylbut-1-ynyl)benzoate4-(3-Hydroxy-3-methylbut-1-ynyl)benzoic acid methyl esterMFCD00168836Benzoic acid, 4-(3-hydroxy-3-methyl-1-butynyl)-, methyl esterMaybridge3_003926CBDivE_015193SCHEMBL22031725
Show more names
AKOS PRN-0033METHYL 4-(3-HYDROXY-3-METHYL-1-BUTYNYL)BENZOATEBenzoic acid, 4-(3-hydroxy-3-methyl-1-butyn-1-yl)-, methyl ester
CHEBI:194959HPQVSXSPVIQMCE-UHFFFAOYSA-NHMS1442C10AB2907AKOS004118074CCG-250031IDI1_015313DB-431167
Database identifiers
- CAS
33577-98-9- PubChem CID
- 608902
- DTXSID
DTXSID90346025- ChEBI
Properties
Computed structural properties
- XLogP
- 2.4
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 311
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers3 total
华诺医药科技(广西)有限公司13005928603 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Additional notes
DefinitionChEBI: Methyl 4-(3-hydroxy-3-methylbut-1-ynyl)benzoate is a benzoate ester.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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