Methyl 7-phenylheptanoate
Basic information
- CAS
101689-18-3- Standard SMILES
COC(=O)CCCCCCc1ccccc1- InChIKey
FZSNATXOGRAOIL-UHFFFAOYSA-N- Molecular formula
- C14H20O2
- Average molar mass
- 220.31 g/mol
- Monoisotopic mass
- 220.14632988
Names & identifiers
- Preferred name
- Methyl 7-phenylheptanoate
- IUPAC
- methyl 7-phenylheptanoate
- English name
- Methyl 7-phenylheptanoate
- Molecular formula
- C14H20O2
- Molecular weight
- 220.31
Names & synonyms
METHYL 7-PHENYLHEPTANOATE101689-18-3DTXSID40426624RefChem:356423DTXCID70377458MFCD02093971Methyl7-phenylheptanoateSCHEMBL9219599AKOS027320156AS-62443CS-0442725ST50825712
Show more names
Benzeneheptanoic acid, methyl ester7-Phenylheptanoic acid methyl ester
F767230
Database identifiers
- CAS
101689-18-3- PubChem CID
- 7010318
- DTXSID
DTXSID40426624- Nikkaji
- J2.842.422A
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 8
- Heavy atoms
- 16
- Formal charge
- 0
- Complexity
- 183
Physicochemical properties
- Melting point
- 36.5 °C · 36.5 °C
- Boiling point
- 155 °C · 155°C 1,5mm
- Density
- 0.98 · 0.980±0.06 g/cm3(Predicted)
- refractive index
- 1.4946 · 1.4946
- Flash point
- 155 °C/1.5mm · 155°C/1.5mm
- storage temp.
- Store at room temperature
- Appearance
- Colorless to light yellow Liquid
- BRN
- 2694776 · 2694776
- Safety Statements
- 24 · 24/25
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
- safety_code
- 24/25
Chemistry & industry
Upstream & downstream products
Downstream products
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Compound notes
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