Cyclohexyl acetate
PubChem CID: 12146
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| Compound Synonyms | CYCLOHEXYL ACETATE, 622-45-7, Acetic acid, cyclohexyl ester, Hexalin acetate, Cyclohexanyl acetate, Adronal acetate, Cyclohexanolazetat, Cyclohexanol, acetate, Cyclohexane acetate, Acetic Acid Cyclohexyl Ester, Cyclohexylester kyseliny octove, FEMA No. 2349, Cyclohexanolazetat [German], NSC 8772, HSDB 2820, UL0RS4H1UE, EINECS 210-736-6, UN2243, Cyclohexylester kyseliny octove [Czech], BRN 1906543, DTXSID6052299, AI3-03294, NSC-8772, Cyclohexanolazetat (german), CYCLOHEXANOL, ACETATE-, Cyclohexyl ester of acetic acid, CYCLOHEXYL ACETATE [FCC], DTXCID0030871, CYCLOHEXYL ACETATE [FHFI], CYCLOHEXYL ACETATE [HSDB], 4-06-00-00036 (Beilstein Handbook Reference), UNII-UL0RS4H1UE, Cyclohexylacetate, Acetoxycyclohexane, cyclohexyl ethanoate, H.A. solvent, 6-acetoxycyclohexane, Cyclohexanol Acetate, MFCD00003850, Cyclohexyl acetate, 99%, WLN: L6TJ AOV1, Cyclohexyl acetate [UN2243] [Flammable liquid], SCHEMBL93396, CHEBI:31447, FEMA 2349, NSC8772, Cyclohexyl acetate, >=98%, FG, Tox21_303723, AKOS015916121, UN 2243, NCGC00357035-01, CAS-622-45-7, DB-054103, A0028, NS00012157, A833670, Cyclohexyl acetate [UN2243] [Flammable liquid], Q2706345, CYCLOHEXANOL ACETATE (FLAMMABLE LIQUIDS, N.O.S.), CYCLOHEXANOL ACETATE (COMBUSTIBLE LIQUID, N.O.S.), 210-736-6 |
|---|---|
| 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 | CC=O)OCCCCCC6 |
| Heavy Atom Count | 10.0 |
| Classyfire Class | Carboxylic acids and derivatives |
| Description | Cyclohexyl acetate is a flavouring agent. It is found in many foods, some of which are pulses, soy bean, brassicas, and onion-family vegetables. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Carboxylic acid derivatives |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 114.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | cyclohexyl acetate |
| 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 | C8H14O2 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | YYLLIJHXUHJATK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| State | Liquid |
| Synonyms | Acetic acid cyclohexyl ester, Acetic acid, cyclohexyl ester, Adronal acetate, Cyclohexane acetate, Cyclohexanol, acetate, Cyclohexanolazetat, Cyclohexanyl acetate, Cyclohexyl ester of acetic acid, Cyclohexylester kyseliny octove, FEMA 2349, H.a. solvent, Hexalin acetate, Cyclohexyl acetic acid, Cyclohexyl ester OF acetic acid, cyclohexyl acetate |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Cyclohexyl acetate |
| Kingdom | Organic compounds |
| Exact Mass | 142.099 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 142.099 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 142.2 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C8H14O2/c1-7(9)10-8-5-3-2-4-6-8/h8H,2-6H2,1H3 |
| Smiles | CC(=O)OC1CCCCC1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Carboxylic acid esters |
- 1. Outgoing r'ship
FOUND_INto/from Averrhoa Bilimbi (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698710 - 2. Outgoing r'ship
FOUND_INto/from Carissa Carandas (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698764 - 3. Outgoing r'ship
FOUND_INto/from Chrysophyllum Cainito (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1116 - 4. Outgoing r'ship
FOUND_INto/from Garcinia Dulcis (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1187 - 5. Outgoing r'ship
FOUND_INto/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all - 6. Outgoing r'ship
FOUND_INto/from Persea Americana (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2004.9698676