n-AMYL ACETATE
PubChem CID: 12348
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| Compound Synonyms | Amyl acetate, Pentyl acetate, 628-63-7, n-Amyl acetate, N-PENTYL ACETATE, Acetic acid, pentyl ester, Amyl acetic ester, 1-Pentyl acetate, Birnenoel, n-Pentyl ethanoate, Acetic acid, amyl ester, Amyl acetic ether, Amylazetat, Pent-acetate 28, 1-Pentanol acetate, Octan amylu, Pent-acetate, Acetate d'amyle, Acetic acid pentyl ester, Primary amyl acetate, Prim-amyl acetate, Amylazetat [German], Holiday Pet Repellent, pentyl ethanoate, Holiday Repellent Dust, Octan amylu [Polish], Caswell No. 049A, 1-Acetoxypentane, n-Amyl acetate, normal, Amylester kyseliny octove, Acetate d'amyle [French], NSC 7923, 1-Pentanol, acetate, Amyl acetates, Dymon SWH Wasp & Hornet Spray, HSDB 5126, Acetic acid n-amyl ester, Amylester kyseliny octove [Czech], n-Amyl acetate, normal (natural), Pentyl ester of acetic acid, EINECS 211-047-3, EPA Pesticide Chemical Code 000169, BRN 1744753, 92Q24NH7AS, 828-63-7, DTXSID1027263, CHEBI:87362, AI3-02729, NSC-7923, MFCD00009500, Acetic acid, N-amyl ester, AMYL ACETATE [II], Acetic acid, n-pentyl ester, AMYL ACETATE [MART.], N-AMYL ACETATE [HSDB], DTXCID107263, 4-02-00-00152 (Beilstein Handbook Reference), AMYL ACETATE (II), AMYLAZETAT (GERMAN), OCTAN AMYLU (POLISH), AMYL ACETATE (MART.), ACETATE D'AMYLE (FRENCH), Amylester kyseliny octove (Czech), Amyl acetate, n-, CAS-628-63-7, PENTYL ACETATE (N) (AMYL ACETATE), PENTYL ACETATE (N) {AMYL ACETATE}, UN1104, Amyl acetate (commercial), pentacetate, pentylethanoate, UNII-92Q24NH7AS, nPentyl acetate, nAmyl acetate, Primamyl acetate, 1Pentyl acetate, nPentyl ethanoate, Pentacetate 28, 1Pentanol acetate, Caswell No 049A, nAmyl acetate, normal, PENTYL ACETATES, Pentyl acetate, 99%, Acetic Acid Amyl Ester, AMYL ACETATE [INCI], SCHEMBL10663, Acetic acid, 1-pentyl ester, WLN: 5OV1, CHEMBL47769, Amyl acetate, >=99%, FG, n-Amyl acetate (ACGIH:OSHA), nAmyl acetate, normal (natural), NSC7923, AMYL ACETATE, MIXED ISOMERS, Pentyl acetate, analytical standard, AAA62863, Tox21_201628, Tox21_300360, LMFA07010176, MSK000793, STL268857, AKOS009031544, NCGC00248005-01, NCGC00248005-02, NCGC00254285-01, NCGC00259177-01, 1ST000793, A0021, NS00008926, Amyl acetates [UN1104] [Flammable liquid], EN300-19874, A834045, Pentyl acetate, puriss. p.a., >=98.5% (GC), Q416972, Z104475894, 211-047-3 |
|---|---|
| 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 | CCCCCOC=O)C |
| Heavy Atom Count | 9.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Flavouring agent. Pentyl acetate is found in many foods, some of which are cocoa bean, sweet bay, peach, and apple. |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 79.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Uniprot Id | P10275, Q16236, Q03181, P04792, P05412 |
| Iupac Name | pentyl acetate |
| Prediction Hob | 1.0 |
| Class | Carboxylic acids and derivatives |
| Veber Rule | True |
| Classyfire Superclass | Organic acids and derivatives |
| Xlogp | 1.9 |
| Superclass | Organic acids and derivatives |
| Subclass | Carboxylic acid derivatives |
| Gsk 4 400 Rule | True |
| Molecular Formula | C7H14O2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PGMYKACGEOXYJE-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.8571428571428571 |
| Logs | -1.756 |
| Rotatable Bond Count | 5.0 |
| State | Liquid |
| Logd | 1.673 |
| Synonyms | 1-Acetoxypentane, 1-Pentanol acetate, 1-Pentanol, acetate, 1-Pentyl acetate, Acetate pentyl ester, Acetic acid n-amyl ester, Acetic acid, amyl ester, Acetic acid, n-pentyl ester, Acetic acid, pentyl ester, Amyl acetate, Amyl acetate, n-, Amyl acetic ester, Amyl acetic ether, n-Amyl acetate, N-pentyl acetate, N-pentyl ethanoate, Pentyl acetate, Amyl acetic acid, Pentyl acetic acid, Acetic acid N-amyl ester, Acetic acid, N-pentyl ester, N-Amyl acetate, N-Pentyl acetate, N-Pentyl ethanoate, amyl acetate, amyl-acetate, pentyl 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 | n-AMYL ACETATE |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 130.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 130.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 130.18 |
| 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 | -1.7661593999999998 |
| Inchi | InChI=1S/C7H14O2/c1-3-4-5-6-9-7(2)8/h3-6H2,1-2H3 |
| Smiles | CCCCCOC(=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 Akebia Quinata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Akebia Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Alpinia Galanga (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1105 - 4. Outgoing r'ship
FOUND_INto/from Carica Papaya (Plant) Rel Props:Source_db:fooddb_chem_all - 5. Outgoing r'ship
FOUND_INto/from Corymbia Maculata (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207 - 6. Outgoing r'ship
FOUND_INto/from Cydonia Oblonga (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2010.9700360 - 7. Outgoing r'ship
FOUND_INto/from Eucalyptus Amplifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207 - 8. Outgoing r'ship
FOUND_INto/from Eucalyptus Globulus (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207 - 9. Outgoing r'ship
FOUND_INto/from Eucalyptus Grandis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207 - 10. Outgoing r'ship
FOUND_INto/from Eucalyptus Melliodora (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207 - 11. Outgoing r'ship
FOUND_INto/from Eucalyptus Polyanthemos (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207 - 12. Outgoing r'ship
FOUND_INto/from Eucalyptus Sideroxylon (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730050207 - 13. Outgoing r'ship
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FOUND_INto/from Galium Aparine (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698728 - 15. Outgoing r'ship
FOUND_INto/from Laurus Nobilis (Plant) Rel Props:Source_db:fooddb_chem_all - 16. Outgoing r'ship
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FOUND_INto/from Polygala Senega (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730100408 - 19. Outgoing r'ship
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FOUND_INto/from Rosa Alba (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070405 - 21. Outgoing r'ship
FOUND_INto/from Rosa Centifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730070405 - 22. Outgoing r'ship
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FOUND_INto/from Tagetes Minuta (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1358 - 24. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644112 - 25. Outgoing r'ship
FOUND_INto/from Theobroma Cacao (Plant) Rel Props:Source_db:fooddb_chem_all - 26. Outgoing r'ship
FOUND_INto/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029 - 27. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 28. Outgoing r'ship
FOUND_INto/from Zingiber Officinale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699240