2-Phenylethyl formate
PubChem CID: 7711
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| Compound Synonyms | Phenethyl formate, 2-Phenylethyl formate, 104-62-1, Formic acid, 2-phenylethyl ester, Benzylcarbinyl formate, Phenethyl alcohol, formate, 2-Phenethyl formate, Phenylethyl formate, 2-Phenethyl methanoate, Benzeneethanol, formate, Benzylcarbinyl methanoate, FORMIC ACID, PHENETHYL ESTER, Phenyl ethyl formate, Formic Acid Phenethyl Ester, FEMA No. 2864, Phenethyl formate (natural), Benzyl carbinyl formate, NSC 404456, 2-Fenylethylester kyseliny mravenci, EINECS 203-220-7, UNII-3X97A637DJ, BRN 2044524, AI3-18542, 3X97A637DJ, .beta.-Phenethyl formate, .beta.-Phenylethyl formate, NSC-404456, 2-Phenylethyl formate, 9CI, DTXSID2059300, PHENETHYL FORMATE [FHFI], CHEBI:87417, FEMA 2864, Formic Acid 2-Phenylethyl Ester, IKDIJXDZEYHZSD-UHFFFAOYSA-, FORMIC ACID 2-PENTYLETHYL ESTER, beta-Phenylethyl formate, 2-Fenylethylester kyseliny mravenci [Czech], Formic acid,2-phenylethyl ester, b-Phenethyl formate, MFCD00021046, beta-Phenethyl formate, Formate phenethyl ester, beta -phenethyl formate, b-Phenethyl formic acid, beta -phenylethyl formate, 1-(Phenylethyl) Formate, Benzylcarbinyl formic acid, 2-Phenylethyl formic acid, beta-Phenethyl formic acid, WLN: VHO2R, 2-Phenethyl methanoic acid, Benzylcarbinyl methanoic acid, SCHEMBL26583, DTXCID7032848, Phenethyl formate, >=96%, FG, Phenethyl alcohol, formate (8CI), BCP25275, NSC404456, AKOS015900485, AS-85118, DB-243562, F0363, NS00013116, E78940, Q27159613, 203-220-7 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Deep Smiles | O=COCCcccccc6 |
| Heavy Atom Count | 11.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Flavouring ingredient. 2-Phenylethyl formate is found in bilberry. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 106.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-phenylethyl formate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.1 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C9H10O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IKDIJXDZEYHZSD-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.2222222222222222 |
| Logs | -2.066 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.891 |
| Synonyms | &beta, -phenethyl formate, &beta, -phenylethyl formate, 2-Fenylethylester kyseliny mravenci, 2-Phenethyl formate, 2-Phenethyl methanoate, 2-Phenylethyl formate, 9CI, Benzeneethanol, formate, Benzyl carbinyl formate, Benzylcarbinyl formate, Benzylcarbinyl methanoate, beta -Phenethyl formate, beta -Phenylethyl formate, Beta-phenylethyl formate, FEMA 2864, Formic acid, 2-phenylethyl ester, Formic acid, phenethyl ester, Phenethyl alcohol, formate, Phenethyl alcohol, formate (8CI), Phenethyl formate, Phenyl ethyl formate, Phenylethyl formate, beta-Phenethyl formate, Formic acid phenethyl ester, 2-Phenethyl methanoic acid, Benzylcarbinyl formic acid, Benzylcarbinyl methanoic acid, b-Phenethyl formate, b-Phenethyl formic acid, beta-Phenethyl formic acid, Β-phenethyl formate, Β-phenethyl formic acid, Formate phenethyl ester, 2-Phenylethyl formic acid, 2-Phenylethyl formate, 9ci, beta-Phenylethyl formate, Phenethyl alcohol, formate (8ci), 2-phenyl ethyl formate, 2-phenylethyl fomate, 2-phenylethyl formate |
| Esol Class | Soluble |
| Functional Groups | COC=O |
| Compound Name | 2-Phenylethyl formate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 150.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 150.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 150.17 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.2274337636363635 |
| Inchi | InChI=1S/C9H10O2/c10-8-11-7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2 |
| Smiles | C1=CC=C(C=C1)CCOC=O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Gardenia Jasminoides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700609 - 3. Outgoing r'ship
FOUND_INto/from Pandanus Odorifer (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9700693 - 4. Outgoing r'ship
FOUND_INto/from Vaccinium Myrtillus (Plant) Rel Props:Source_db:fooddb_chem_all;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all