2-Ethyl-3-propylacrolein
PubChem CID: 5354264
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| Compound Synonyms | 2-Ethyl-2-hexenal, 645-62-5, (E)-2-ethylhex-2-enal, 2-Ethylhex-2-enal, 2-Hexenal, 2-ethyl-, 2-ETHYL-3-PROPYLACROLEIN, (E)-2-Ethyl-2-hexenal, 64344-45-2, 2-Ethyl-2-hexen-1-al, Ethyl-2-hexenal, trans-2-Ethyl-2-hexenal, (2E)-2-ethylhex-2-enal, (2E)-2-Ethyl-2-hexenal, Acrolein, 2-ethyl-3-propyl-, CCRIS 4645, 2-Ethyl-3-propyl acrolein, 2-Hexenal, 2-ethyl-, (2E)-, Hexenal, 2-ethyl-, 2-Ethyl-3-propylacrylaldehyde, alpha-Ethyl-beta-propylacrolein, FEMA No. 4612, 2-Ethyl-2-hexenal, (2E)-, HSDB 1120, alpha-Ethyl-beta-N-propylacrolein, 2-Hexenal, 2-ethyl-, (E)-, NSC 4787, NSC-4787, .alpha.-Ethyl-.beta.-propylacrolein, EINECS 211-448-3, (E)-2-ethylhexenal, 3-Formylhept-3-ene, AI3-08105, 69YL9T443B, trans-2-ethylhex-2-enal, (E)-2-ethyl-3-propylacrolein, CHEBI:88838, (2E)-2-ethyl-3-propylacrolein, CHEBI:189405, EC 211-448-3, MFCD00006983, 2-Ethylhex-2-en-1-al, DTXCID605295, DTXSID4025296, 2Ethylhexenal, UNII-69YL9T443B, 2Ethyl2hexenal, 2Ethyl2hexen1al, e-2-ethylhexenal, .alpha.-Ethyl-.beta.-N-propylacrolein, 2Hexenal, 2ethyl, 26266-68-2, 2Ethyl3propylacrolein, 2Ethyl3propyl acrolein, alpha-Ethyl-2-hexenal, Acrolein, 2ethyl3propyl, ALPHA-ETHYLHEXENAL, 2Ethyl3propylacrylaldehyde, alphaEthylbetapropylacrolein, alphaEthylbetaNpropylacrolein, 2-ETHYLHEXEN-1-AL, (E)-2-ethyl-hex-2-enal, WLN: VHY2&U4, SCHEMBL366896, DTXSID9025295, 2-Ethyl-2-hexenal, AldrichCPR, FEMA 4612, NSC4787, DTXCID601323308, CKB 1364, AKOS006227765, AS-77084, NS00008081, D90438, EN300-6452603, Q27887011, 247-571-4 |
|---|---|
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 9.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 103.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (E)-2-ethylhex-2-enal |
| Prediction Hob | 1.0 |
| Xlogp | 2.3 |
| Molecular Formula | C8H14O |
| Prediction Swissadme | 0.0 |
| Inchi Key | PYLMCYQHBRSDND-SOFGYWHQSA-N |
| Fcsp3 | 0.625 |
| Logs | -2.333 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.807 |
| Compound Name | 2-Ethyl-3-propylacrolein |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 126.104 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 126.104 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 126.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -1.8263337999999998 |
| Inchi | InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3/b8-6+ |
| Smiles | CCC/C=C(\CC)/C=O |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cnidium Officinale (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Ligusticum Sinense (Plant) Rel Props:Source_db:cmaup_ingredients