(Z)-pent-3-en-2-one
PubChem CID: 5356572
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| Compound Synonyms | (Z)-pent-3-en-2-one, Z-3-Penten-2-one, cis-3-Penten-2-one, cis-Methyl propenyl ketone, 3-Penten-2-one, cis-, 3-Penten-2-one, (Z)-, 3-Penten-2-one, (3Z)-, 3102-32-7, (Z)-3-penten-2-one, UNII-W8XX21WHYC, W8XX21WHYC, cis-pent-3-en-2-one, 625-33-2, (3Z)-3-penten-2-one, WLN: 2U1V1, (Z)-CH3C(O)CH=CHCH3, LABTWGUMFABVFG-ARJAWSKDSA-N, NSC61468, A833830, Q27292477 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 6.0 |
| Description | Flavouring ingredient. Found in roasted peanuts, roasted filbert, cranberry, bilberry, coca, tea and other foods Methyl propenyl ketone is a volatile organic compound. Methyl propenyl ketone is occasionally found as a volatile component of normal human biofluids. It is found as a volatile in the hawthorn fruit upon ripening, and also is part of the scent components of the urine of some animals. (PMID: 5556886, 16770722, 15739361, 914932) |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 72.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (Z)-pent-3-en-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 0.5 |
| Molecular Formula | C5H8O |
| Prediction Swissadme | 0.0 |
| Inchi Key | LABTWGUMFABVFG-ARJAWSKDSA-N |
| Fcsp3 | 0.4 |
| Logs | -0.287 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Logd | 0.543 |
| Synonyms | (3E)-3-Penten-2-one, (3E)-pent-3-en-2-one, (E)-3-Penten-2-one, 2-Oxo-3-pentene, 3-Penten-2-one (methyl vinyl ketone), 3-Penten-2-one (trans), 3-penten-2-one, (3E)-, 3-Penten-2-one, (E)-, 3-Pentene-2-one, Ethylidene acetone, FEMA no. 3417, Methyl 1-propenyl ketone, Methyl propenyl ketone, pent-3-en-2-one |
| Compound Name | (Z)-pent-3-en-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 84.0575 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 84.0575 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 84.12 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -0.6231316 |
| Inchi | InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3/b4-3- |
| Smiles | C/C=C\C(=O)C |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carthamus Tinctorius (Plant) Rel Props:Source_db:fooddb_chem_all - 2. Outgoing r'ship
FOUND_INto/from Crataegus Pinnatifida (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sambucus Nigra (Plant) Rel Props:Source_db:fooddb_chem_all - 4. Outgoing r'ship
FOUND_INto/from Tamarindus Indica (Plant) Rel Props:Source_db:fooddb_chem_all