3-Hexenyl 2-methylbutyrate, (3Z)-
PubChem CID: 5365069
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| Compound Synonyms | 53398-85-9, cis-3-Hexenyl 2-methylbutanoate, (Z)-Hex-3-en-1-yl 2-methylbutanoate, (Z)-3-Hexenyl 2-methylbutyrate, [(Z)-hex-3-enyl] 2-methylbutanoate, cis-3-Hexenyl 2-methylbutyrate, 3-Hexenyl 2-methylbutanoate, (Z)-Hex-3-enyl 2-methylbutyrate, 2-Methylbutyric Acid cis-3-Hexen-1-yl Ester, FEMA No. 3497, Butanoic acid, 2-methyl-, (3Z)-3-hexenyl ester, N181NM2UXZ, 10094-41-4, 3-Hexenyl 2-methylbutyrate, (3Z)-, Hex-3-enyl 2-methylbutyrate, (3Z)-hex-3-en-1-yl 2-methylbutanoate, Butanoic acid, 2-methyl-, 3-hexenyl ester, (Z)-, Butanoic acid, 2-methyl-, (3Z)-3-hexen-1-yl ester, EINECS 233-224-4, EINECS 258-517-4, (Z)-3-hexen-1-yl 2-methyl butyrate, AI3-33349, Butyric acid, 2-methyl-, 3-hexenyl ester, cis-3-Hexenyl-2-methyl butanoate (natural), DTXSID5052177, (Z)-3-Hexenyl 2-methylbutanoate, 3-HEXENYL 2-METHYLBUTYRATE, CIS-, (Z)-3-HEXEN-1-OL 2-METHYLBUTANOATE, (Z)-3-HEXENYL 2-METHYLBUTYRATE [FCC], CIS-3-HEXENYL 2-METHYLBUTYRATE [FHFI], (+/-)-CIS-3-HEXENYL 2-METHYLBUTYRATE, CIS-3-HEXENYL 2-METHYLBUTYRATE, (+/-)-, CIS-3-HEXENYL 2-METHYLBUTANOATE 97+per cent, Butanoic acid, 2-methyl-, 3-hexen-1-yl ester, MFCD00036530, UNII-N181NM2UXZ, DTXSID50860656, cis-3-Hexen-1-yl 2-Methylbutyrate, SCHEMBL309638, DTXCID5030747, FEMA 3497, 3Z-Hexenyl alpha Methyl Butyrate, DTXCID20810188, CHEBI:172040, (3Z)-3-hexenyl 2-methylbutyrate, LMFA07010804, cis-3-Hexenyl-.alpha.-methylbutyrate, (3Z)-3-Hexenyl 2-methylbutanoate #, AKOS015841178, CS-W016997, AS-62144, 2-Methyl-3-hexenyl ester(Z)-Butanoic acid, cis-3-Hexenyl 2-methylbutanoate, FCC, FG, M0734, NS00012585, D91381, 2-Methylbutyric acid (cis)-3-hexen-1-yl ester, cis-3-Hexenyl 2-methylbutanoate, >=97%, FCC, Q27284384, 258-517-4 |
|---|---|
| Ghose Rule | True |
| 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 | CC/C=CCCOC=O)CCC))C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Fatty acyls |
| Description | cis-3-Hexenyl 2-methylbutanoate is a food flavour. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 161.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [(Z)-hex-3-enyl] 2-methylbutanoate |
| Prediction Hob | 1.0 |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.3 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H20O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | JKKGTSUICJWEKB-SREVYHEPSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 0.7272727272727273 |
| Logs | -3.215 |
| Rotatable Bond Count | 7.0 |
| Logd | 2.758 |
| Synonyms | (Z)-3-Hexenyl 2-methylbutyrate, (Z)-Hex-3-enyl 2-methylbutyrate, 2-Methyl-3-hexenyl ester(Z)-butanoic acid, Butanoic acid, 2-methyl-, (3Z)-3-hexen-1-yl ester, Butanoic acid, 2-methyl-, (3Z)-3-hexenyl ester, Butanoic acid, 2-methyl-, 3-hexenyl ester, (Z)-, cis-3-Hexenyl 2-methylbutanoate, cis-3-Hexenyl 2-methylbutyrate, FEMA 3497, cis-3-Hexenyl 2-methylbutanoic acid, (z)-3-hexenyl-2-methyl butyrate, (z)-3-hexyl 2-methylbutanoate, cis-3-hexenyl 2-methylbutanoate, cis-3-hexenyl 2-methylbutyrate |
| Esol Class | Soluble |
| Functional Groups | C/C=CC, COC(C)=O |
| Compound Name | 3-Hexenyl 2-methylbutyrate, (3Z)- |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 184.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 184.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 184.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Esol | -2.5932298 |
| Inchi | InChI=1S/C11H20O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h6-7,10H,4-5,8-9H2,1-3H3/b7-6- |
| Smiles | CC/C=C\CCOC(=O)C(C)CC |
| Nring | 0.0 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Anacardium Occidentale (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9699407 - 2. Outgoing r'ship
FOUND_INto/from Artemisia Argyi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Artemisia Montana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Artemisia Princeps (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Capsicum Annuum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Chrysanthemum Morifolium (Plant) Rel Props:Source_db:npass_chem_all - 7. Outgoing r'ship
FOUND_INto/from Eruca Vesicaria (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12137490 - 8. Outgoing r'ship
FOUND_INto/from Ficus Carica (Plant) Rel Props:Reference:ISBN:9788172362300 - 9. Outgoing r'ship
FOUND_INto/from Leucanthemum Vulgare (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2017.1388751 - 10. Outgoing r'ship
FOUND_INto/from Stachys Sylvatica (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1275