1-Phenylethyl Propionate - CAS 120-45-6
Catalog: |
BB004874 |
Product Name: |
1-Phenylethyl Propionate |
CAS: |
120-45-6 |
Synonyms: |
propanoic acid 1-phenylethyl ester; 1-phenylethyl propanoate |
IUPAC Name: | 1-phenylethyl propanoate |
Description: | 1-Phenylethyl Propionate (CAS# 120-45-6 ) is a useful research chemical. |
Molecular Weight: | 178.23 |
Molecular Formula: | C11H14O2 |
Canonical SMILES: | CCC(=O)OC(C)C1=CC=CC=C1 |
InChI: | InChI=1S/C11H14O2/c1-3-11(12)13-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3 |
InChI Key: | WCIQNYOXLZQQMU-UHFFFAOYSA-N |
Boiling Point: | 206 °C |
Melting Point: | -60°C |
Flash Point: | 106°C |
Purity: | 96% |
Density: | 1.007 g/cm3 |
Solubility: | water, 157.2 mg/L @ 25 °C (est) |
Appearance: | Colorless liquid |
Storage: | Store in a cool, dry place. Keep container closed when not in use. |
MDL: | MFCD00009305 |
LogP: | 2.70080 |
Refractive Index: | 1.489-1.491 |
Stability: | Stable under normal temperatures and pressures. |
Publication Number | Title | Priority Date |
WO-2021156521-A2 | Alcohol-free nanoemulsion perfume | 20210615 |
JP-2021102661-A | Pest control composition and control method | 20210416 |
DE-202021100106-U1 | Preparation for the care and protection of the anus skin | 20210112 |
JP-2021073195-A | Composition with stable taste and odor | 20201228 |
KR-102229499-B1 | Composition for hair care including copper-peptide complex | 20201021 |
PMID | Publication Date | Title | Journal |
22406572 | 20120901 | Fragrance material review on α-methylbenzyl propionate | Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association |
16900334 | 20061001 | Chemoenzymatic dynamic kinetic resolution of rac-1-phenylethanol in ionic liquids and ionic liquids/supercritical carbon dioxide systems | Biotechnology letters |
15986384 | 20050701 | Molecular and pharmacological analysis of an octopamine receptor from American cockroach and fruit fly in response to plant essential oils | Archives of insect biochemistry and physiology |
Complexity: | 160 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 178.099379685 |
Formal Charge: | 0 |
Heavy Atom Count: | 13 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 178.099379685 |
Rotatable Bond Count: | 4 |
Topological Polar Surface Area: | 26.3 |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.5 |
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