Guaiacol valerate
Basic information
- CAS
531-39-5- Standard SMILES
CCCCC(=O)Oc1ccccc1OC- InChIKey
JIPVGERXYWGOOY-UHFFFAOYSA-N- Molecular formula
- C12H16O3
- Average molar mass
- 208.25 g/mol
- Monoisotopic mass
- 208.10994437
Names & identifiers
- Preferred name
- Guaiacol valerate
- IUPAC
- (2-methoxyphenyl) pentanoate
- English name
- guaiacol valerate
- Molecular formula
- C12H16O3
- Molecular weight
- 208.25
Names & synonyms
guaiacol valerateGeosot531-39-52-methoxyphenyl pentanoatePentanoic acid, 2-methoxyphenyl esterGuaiacol valerate [MI]UNII-LL7769COGFValeric acid, o-methoxyphenyl esterLL7769COGF(2-methoxyphenyl) pentanoateSCHEMBL4085609SCHEMBL4646795
Show more names
Valeric acid 2-methoxyphenyl esterPentanoic acid 2-methoxyphenyl ester
SCHEMBL4646799DTXSID30365018AKOS017060359AN-652/42190962Q27283054
Database identifiers
- CAS
531-39-5- PubChem CID
- 1729072
- DTXSID
DTXSID30365018- UNII
- LL7769COGF
- Nikkaji
- J95.481K
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 35.5 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 191
Physicochemical properties
- Boiling point
- 265 ° · bp 265°
- Density
- 1.05 · 1.05
- refractive index
- 1.5 · 1.5000 (estimate)
- FDA UNII
- 7769 COGF · LL7769COGF
Chemistry & industry
Applications
UsesDetection of copper: Shapiro, Zh. Anal. Khim. 17, 248 (1962).
Upstream & downstream products
Upstream raw materials
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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