Isopentyl lactate
PubChem CID: 86851
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| Compound Synonyms | Isoamyl lactate, 19329-89-6, Lactic Acid Isoamyl Ester, Isopentyl lactate, Isopentyl 2-hydroxypropanoate, 3-methylbutyl 2-hydroxypropanoate, 3-Methylbutyl lactate, Propanoic acid, 2-hydroxy-, 3-methylbutyl ester, DR4JQR9E0V, EINECS 242-966-8, DTXSID00858801, ISOAMYL LACTATE, (+/-)-, UNII-DR4JQR9E0V, MFCD00046638, SCHEMBL28034, CHEBI:87534, CRORGGSWAKIXSA-UHFFFAOYSA-, DTXCID70809587, AKOS025294818, BS-23589, DB-044822, CS-0179371, L0117, NS00052817, D91249, Q27159707, InChI=1/C8H16O3/c1-6(2)4-5-11-8(10)7(3)9/h6-7,9H,4-5H2,1-3H3, 242-966-8 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 11.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 121.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 3-methylbutyl 2-hydroxypropanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.6 |
| Is Pains | False |
| Molecular Formula | C8H16O3 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CRORGGSWAKIXSA-UHFFFAOYSA-N |
| Fcsp3 | 0.875 |
| Rotatable Bond Count | 5.0 |
| Compound Name | Isopentyl lactate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 160.11 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 160.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 160.21 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.4798205999999998 |
| Inchi | InChI=1S/C8H16O3/c1-6(2)4-5-11-8(10)7(3)9/h6-7,9H,4-5H2,1-3H3 |
| Smiles | CC(C)CCOC(=O)C(C)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitis Vinifera (Plant) Rel Props:Source_db:cmaup_ingredients