Benzaldehyde propylene glycol acetal
PubChem CID: 595928
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4-Methyl-2-phenyl-1,3-dioxolane, 2568-25-4, Benzaldehyde propylene glycol acetal, 1,3-Dioxolane, 4-methyl-2-phenyl-, FEMA No. 2130, 4-Methyl-2-phenyl-m-dioxolane, ELQ3FTL5B1, UNII-ELQ3FTL5B1, EINECS 219-906-4, MFCD00059732, DTXSID60862989, 2-phenyl-4-methyl-1,3-dioxolane, BENZALDEHYDE PROPYLENE GLYCOL ACETAL [FHFI], BENZALDEHYDE PROPYLENE GLYCOL ACETAL [USP-RS], BENZALDEHYDE PROPYLENE GLYCOL ACETAL (USP-RS), Benzaldehyde propylene glycolacetal, benzaldehyde 1,2-propanediol, SCHEMBL531471, FEMA 2130, DTXCID40811677, benzaldehyde propyleneglycol acetal, CHEBI:180409, 4-methyl-2-phenyl-[1,3]dioxolane, STL563187, 4-Methyl-2-phenyl-1,3-dioxolane #, AKOS015915489, Benzaldehydepropyleneglycolacetal, 98%, CS-W010835, HY-W010119, AS-61304, SY035743, B1094, NS00011998, D70175, A817972, Q27277235, Benzaldehyde propylene glycol acetal, United States Pharmacopeia (USP) Reference Standard, 219-906-4 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 18.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(C2CCCC2)CC1 |
| Deep Smiles | CCCOCO5)cccccc6 |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Benzene and substituted derivatives |
| Description | Reported in port wine. Flavouring ingredient for beverages and candies. Artifact in benzaldehyde-based artificial flavours. Stabiliser for aspartame in chewing-gum formulations. 4-Methyl-2-phenyl-1,3-dioxolane is found in alcoholic beverages. |
| Scaffold Graph Node Level | C1CCC(C2OCCO2)CC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 141.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyl-2-phenyl-1,3-dioxolane |
| Class | Benzene and substituted derivatives |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 1.8 |
| Superclass | Benzenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H12O2 |
| Scaffold Graph Node Bond Level | c1ccc(C2OCCO2)cc1 |
| Inchi Key | CDIKGISJRLTLRA-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 1,3-Dioxolane, 4-methyl-2-phenyl-, 4-Methyl-2-phenyl-m-dioxolane, Benzaldehyde propylene glycol acetal, FEMA 2130, 1,3-dioxolane,4-methyl-2-phenyl- |
| Substituent Name | Monocyclic benzene moiety, Meta-dioxolane, Oxacycle, Organoheterocyclic compound, Ether, Acetal, Hydrocarbon derivative, Organooxygen compound, Aromatic heteromonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | cC1OCCO1 |
| Compound Name | Benzaldehyde propylene glycol acetal |
| Kingdom | Organic compounds |
| Exact Mass | 164.084 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 164.084 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 164.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aromatic heteromonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H12O2/c1-8-7-11-10(12-8)9-5-3-2-4-6-9/h2-6,8,10H,7H2,1H3 |
| Smiles | CC1COC(O1)C2=CC=CC=C2 |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Benzene and substituted derivatives |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Verum (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1331141