Benzyl formate
PubChem CID: 7708
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| Compound Synonyms | Benzyl formate, 104-57-4, Benzyl methanoate, Formic acid, phenylmethyl ester, Phenylmethyl formate, Benzyl alcohol, formate, Formic acid, benzyl ester, Benzyl formiat, FORMIC ACID BENZYL ESTER, Ameisensaeurebenzylester, Benzylester kyseliny mravenci, FEMA No. 2145, Carbobenzoxy Group, NSC 8049, EINECS 203-214-4, UNII-79GJF97O0Y, Benzylester kyseliny mravenci [Czech], BRN 2041319, 79GJF97O0Y, AI3-02951, Formic acid-benzyl ester, NSC-8049, MFCD00014128, BENZYL FORMATE [MI], BENZYL FORMATE [FCC], BENZYL FORMATE [FHFI], DTXSID5059298, FEMA 2145, 4-06-00-02262 (Beilstein Handbook Reference), Benzyl formic acid, Formate benzyl ester, (phenylmethyl) methanoate, carbanic acid benzyl ester, SCHEMBL503, WLN: VHO1R, CHEBI:3057, DTXCID7032846, formic acid (phenylmethyl) ester, NSC8049, Benzyl formate, analytical standard, Benzyl formate, natural, 97%, FG, Benzyl formate, >=95%, FCC, FG, AKOS015964923, DB04569, DS-6364, BZO, SY050090, CS-0128265, F0050, NS00012002, C05613, D70183, A801004, Q4083784, 203-214-4, Formic acid, benzyl ester (6CI,7CI,8CI), Benzyl alcohol, formate, Benzyl formate, Benzyl methanoate, NSC 8049 |
|---|---|
| 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 |
| Np Classifier Class | Cinnamic acids and derivatives |
| Deep Smiles | O=COCcccccc6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Benzyl formate occurs in essential oils. It is found in sour cherry, crowberry, Vaccinium spp. fruits, coffee, black tea, yellow passion fruit, Ocimum basilicum varieties and other foods. Used in perfumery and food flavouring. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Benzyloxycarbonyls |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 95.4 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | benzyl formate |
| Prediction Hob | 1.0 |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.6 |
| Superclass | Benzenoids |
| Subclass | Benzyloxycarbonyls |
| Gsk 4 400 Rule | True |
| Molecular Formula | C8H8O2 |
| Scaffold Graph Node Bond Level | c1ccccc1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UYWQUFXKFGHYNT-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.125 |
| Logs | -1.907 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.446 |
| Synonyms | Benzyl alcohol, formate, Benzyl formiat, Benzyl methanoate, Benzyl methanoic acid, Benzylester kyseliny mravenci, BZO, Carbobenzoxy group, CBZ, FEMA 2145, Formic acid benzyl ester, Formic acid, benzyl ester, Formic acid, phenylmethyl ester, Phenylmercury stearate, Phenylmethyl formate, Phenylmethyl formic acid, PHQ, Benzyl formic acid, Benzylformic acid, Formate benzyl ester, Benzyl formate, benzyl formate |
| Esol Class | Very soluble |
| Functional Groups | COC=O |
| Compound Name | Benzyl formate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 136.052 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 136.052 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 136.15 |
| 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 | -1.95073 |
| Inchi | InChI=1S/C8H8O2/c9-7-10-6-8-4-2-1-3-5-8/h1-5,7H,6H2 |
| Smiles | C1=CC=C(C=C1)COC=O |
| Nring | 1.0 |
| Np Classifier Biosynthetic Pathway | Shikimates and Phenylpropanoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzyloxycarbonyls |
| Np Classifier Superclass | Phenylpropanoids (C6-C3) |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Aroma (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(1998070)13:4<266::aid-ffj739>3.0.co;2-5 - 2. Outgoing r'ship
FOUND_INto/from Acacia Caven (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(1998070)13:4<266::aid-ffj739>3.0.co;2-5 - 3. Outgoing r'ship
FOUND_INto/from Aesculus Hippocastanum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1994.9698335 - 4. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Magnolia Champaca (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1991.9700493 - 6. Outgoing r'ship
FOUND_INto/from Petiveria Alliacea (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2011.9700426 - 7. Outgoing r'ship
FOUND_INto/from Solanum Americanum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.895194 - 8. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933