1-p-Menthen-9-yl acetate
PubChem CID: 527144
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| Compound Synonyms | P-Menth-1-en-9-yl acetate, 28839-13-6, 1-p-Menthen-9-yl acetate, 9-Acetoxy-1-p-menthene, P-Menth-1-en-9-ol, acetate, 2-(4-methylcyclohex-3-en-1-yl)propyl acetate, QLZ5AAU20V, p-Ment-1-en-9-ol acetate, 1-para-menthen-9-yl acetate, beta,4-Dimethylcyclohex-3-ene-1-ethyl acetate, UNII-QLZ5AAU20V, EINECS 249-266-1, beta,4-Dimethyl-3-cyclohexene-1-ethyl acetate, p-Menth-1-en-9-ol acetate, 3-Cyclohexene-1-ethanol, beta,4-dimethyl-, acetate, FEMA NO. 3566, 1-P-MENTHEN-9-YL ACETATE [FHFI], (+/-)-1-P-MENTHEN-9-YL ACETATE, 1-P-MENTHEN-9-YL ACETATE, (+/-)-, 3-CYCLOHEXENE-1-ETHANOL, .BETA.,4-DIMETHYL-, ACETATE, 3-CYCLOHEXENE-1-ETHANOL, .BETA.,4-DIMETHYL-, 1-ACETATE, SCHEMBL309490, p-Menth-1-en -9-yl acetate, DTXSID40865453, CHEBI:172039, 1-P-MENTHEN--9-YL ACETATE, 1-P- MENTHEN--9-YL ACETATE, P- MENTH-1-EN-9-YL ACETATE, NS00051034, Q27287329, 3-CYCLOHEXENE-1-ETHANOL, BETA,4-DIMETHYL-, 1-ACETATE |
|---|---|
| Ghose Rule | True |
| 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 | Germacrane sesquiterpenoids, Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CC=O)OCCCCCC=CC6))C)))))C |
| Heavy Atom Count | 14.0 |
| Classyfire Class | Prenol lipids |
| Description | Flavouring ingredient. p-Menth-1-en-9-ol acetate is found in spearmint. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 230.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(4-methylcyclohex-3-en-1-yl)propyl acetate |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.8 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C12H20O2 |
| Scaffold Graph Node Bond Level | C1=CCCCC1 |
| Inchi Key | QUHIXSUMNSRNNP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | 1-p-Menthen-9-yl acetate, 3-Cyclohexene-1-ethanol, beta,4-dimethyl-, acetate, 9-Acetoxy-1-p-menthene, beta,4-Dimethyl-3-cyclohexene-1-ethyl acetate, beta,4-Dimethylcyclohex-3-ene-1-ethyl acetate, P-ment-1-en-9-ol Acetate, P-Menth-1-en-9-ol, acetate, P-Menth-1-en-9-yl acetate, p-Menth-1-en-9-ol acetic acid, 1-P-Menthen-9-yl acetate, 9-Acetoxy-1-P-menthene, P-Ment-1-en-9-ol acetate, 2-(4-Methylcyclohex-3-en-1-yl)propyl acetic acid, p-menth-1-en-9-yl acetate, p-menth-1-ene-9-yl acetate |
| Substituent Name | Menthane monoterpenoid, Monocyclic monoterpenoid, Acetate salt, Carboxylic acid ester, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic homomonocyclic compound |
| Esol Class | Soluble |
| Functional Groups | CC=C(C)C, COC(C)=O |
| Compound Name | 1-p-Menthen-9-yl acetate |
| Kingdom | Organic compounds |
| Exact Mass | 196.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 196.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 196.29 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C12H20O2/c1-9-4-6-12(7-5-9)10(2)8-14-11(3)13/h4,10,12H,5-8H2,1-3H3 |
| Smiles | CC1=CCC(CC1)C(C)COC(=O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Menthane monoterpenoids |
| Np Classifier Superclass | Sesquiterpenoids, Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090603 - 2. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:fooddb_chem_all - 3. Outgoing r'ship
FOUND_INto/from Mentha Spicata (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Spondias Mombin (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9698933