2-Butyl-2-octenal
PubChem CID: 5362697
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| Compound Synonyms | 2-Butyloct-2-enal, (Z)-2-butyloct-2-enal, 2-BUTYL-2-OCTENAL, 13019-16-4, 2-Octenal, 2-butyl-, 99915-14-7, 2-n-Butyloct-2-enal, 2-Hexylidenehexanal, Z-, 2-Butyl-2-octenal, (2Z)-, 2-Octenal, 2-butyl-, (Z)-, FEMA no. 4616, Z-, 2-Octenal, 2-butyl-, (2Z)-, 82P740211E, 49D14RAJ7M, DTXSID20864348, 2-HEXYLIDENEHEXANAL, (2Z)-2-Butyl-2-octenal, FEMA NO. 4616, SCHEMBL18338965, 2-BUTYL-2-OCTEN-1-AL, DTXCID10812878, UNII-82P740211E, (2Z)-2-BUTYLOCT-2-ENAL, AKOS016010683, DS-5714, CS-0161425, C72202, Q27269343 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 13.0 |
| Description | The E-form is a Pheromone isolated from the glands of Amblypelta nitida and Oecophylla longinodaand is) also found in essential oils of Acorus calamus (sweet flag) and Lactuca sativa [CCD] |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 147.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-2-butyloct-2-enal |
| Nih Violation | True |
| Prediction Hob | 1.0 |
| Xlogp | 4.5 |
| Is Pains | False |
| Molecular Formula | C12H22O |
| Prediction Swissadme | 0.0 |
| Inchi Key | LYGMPIZYNJGJKP-BENRWUELSA-N |
| Fcsp3 | 0.75 |
| Rotatable Bond Count | 8.0 |
| Synonyms | 2-Butyl-2-octenal, 9CI, 2-Hexylidenehexanol, FEMA 4616 |
| Compound Name | 2-Butyl-2-octenal |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 182.167 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 182.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 182.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.2773033999999996 |
| Inchi | InChI=1S/C12H22O/c1-3-5-7-8-10-12(11-13)9-6-4-2/h10-11H,3-9H2,1-2H3/b12-10- |
| Smiles | CCCCC/C=C(/CCCC)\C=O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cynanchum Stauntoni (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Vincetoxicum Glaucescens (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Vincetoxicum Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients