Propyl acetate
PubChem CID: 7997
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Propyl acetate, 109-60-4, N-PROPYL ACETATE, Acetic acid, propyl ester, Propyl ethanoate, 1-Acetoxypropane, 1-Propyl acetate, n-Propyl ethanoate, Octan propylu, Acetic acid n-propyl ester, Acetate de propyle normal, n-Propyl acetate (natural), Acetic acid propyl ester, FEMA No. 2925, Propylester kyseliny octove, NSC 72025, HSDB 161, n-propanol acetate, EINECS 203-686-1, Acetic acid, n-propyl ester, UNII-4AWM8C91G6, BRN 1740764, 4AWM8C91G6, DTXSID6021901, CHEBI:40116, AI3-24156, NSC-72025, DTXCID301901, ACETIC ACID,PROPYL ESTER, EC 203-686-1, 4-02-00-00138 (Beilstein Handbook Reference), PROPYL ACETATE (USP-RS), PROPYL ACETATE [USP-RS], Octan propylu [Polish], Acetate de propyle normal [French], Propylester kyseliny octove [Czech], UN1276, MFCD00009372, Propyl acetate, 99%, CH3COOCH2CH2CH3, Acetic acid-n-propyl ester, Propyl ester of acetic acid, PROPYL ACETATE [MI], FEMA NUMBER 2935, SCHEMBL14991, PROPYL ACETATE [FCC], WLN: 3OV1, CHEMBL44857, PROPYL ACETATE [FHFI], Propyl acetate, >=99.5%, Propyl acetate, >=98%, FG, N-PROPYL ACETATE [HSDB], N-Propyl acetate LBG-64752, Propyl acetate, analytical standard, ACETIC ACID, N-PROPYL ETHER, NSC72025, Tox21_202012, STL280317, AKOS008949448, DB01670, UN 1276, NCGC00249148-01, NCGC00259561-01, CAS-109-60-4, LS-13075, DB-040874, A0044, NS00003289, Propyl acetate, natural, >=97%, FCC, FG, n-Propyl acetate [UN1276] [Flammable liquid], Q415750, InChI=1/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H, Propyl acetate, United States Pharmacopeia (USP) Reference Standard, Propyl Acetate, Pharmaceutical Secondary Standard, Certified Reference Material, 203-686-1 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCOC=O)C |
| Heavy Atom Count | 7.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Flavouring agent. Propyl acetate is found in many foods, some of which are fig, apple, papaya, and cocoa bean. |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 59.1 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | propyl acetate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.2 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C5H10O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YKYONYBAUNKHLG-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8 |
| Logs | -0.764 |
| Rotatable Bond Count | 3.0 |
| State | Liquid |
| Logd | 0.848 |
| Synonyms | 1-Acetoxypropane, 1-Propyl acetate, Acetic acid n-propyl ester, Acetic acid, n-propyl ester, Acetic acid, propyl ester, Acetic acid,propyl ester, N-propyl acetate, N-Propyl acetic acid, N-propyl ethanoate, Propyl acetate, Propyl ethanoate, Propyl ethanoic acid, N-Propyl acetate, Propyl acetic acid, Propyl acetate, ion (1-), Acetic acid N-propyl ester, Acetic acid, N-propyl ester, N-Propyl ethanoate, n-propyl acetate, propyl acetate |
| Substituent Name | Acetate salt, Carboxylic acid ester, Ether, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Very soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Propyl acetate |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 102.068 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 102.068 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 102.13 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -1.0564246 |
| Inchi | InChI=1S/C5H10O2/c1-3-4-7-5(2)6/h3-4H2,1-2H3 |
| Smiles | CCCOC(=O)C |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Ananas Comosus (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Artocarpus Heterophyllus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070604 - 3. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Cucumis Melo (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Dimocarpus Longan (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199607)11:4<223::aid-ffj579>3.0.co;2-b - 6. Outgoing r'ship
FOUND_INto/from Durio Zibethinus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100205 - 7. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Source_db:fooddb_chem_all - 8. Outgoing r'ship
FOUND_INto/from Fragaria Ananassa (Plant) Rel Props:Source_db:npass_chem_all - 9. Outgoing r'ship
FOUND_INto/from Fragaria Vesca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3095 - 10. Outgoing r'ship
FOUND_INto/from Lansium Parasiticum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090608 - 11. Outgoing r'ship
FOUND_INto/from Malus Domestica (Plant) Rel Props:Source_db:fooddb_chem_all - 12. Outgoing r'ship
FOUND_INto/from Mandragora Officinalis (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1998.9700991 - 13. Outgoing r'ship
FOUND_INto/from Origanum Majorana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2011.10643601 - 14. Outgoing r'ship
FOUND_INto/from Psidium Guajava (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1999.9701227 - 15. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:fooddb_chem_all - 16. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all