beta-BUTYROLACTONE
PubChem CID: 18303
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| Compound Synonyms | beta-Butyrolactone, 3068-88-0, 4-Methyloxetan-2-one, 2-Oxetanone, 4-methyl-, (+/-)-b-Butyrolactone, 4-METHYL-2-OXETANONE, b-Butyrolactone, .beta.-Butyrolactone, 3-Hydroxybutyric acid lactone, 36536-46-6, Hydroxybutyric acid lactone, CCRIS 111, EINECS 221-330-3, EINECS 253-093-7, UNII-8BB68V31MT, (1)-4-Methyloxetan-2-one, 8BB68V31MT, DTXSID1020223, beta-Methylpropiolactone, DL-.beta.-Butyrolactone, (R)-4-Methyloxetan-2-one, beta-Methyl-beta-propiolactone, DTXCID50223, RAC-.BETA.-BUTYROLACTONE, CHEBI:82296, BETA-BUTYROLACTONE [IARC], MFCD00005170, (+/-)-.BETA.-BUTYROLACTONE, 3-Hydroxybutyric acid, .beta.-lactone, (+/-)-.BETA.-METHYLPROPIOLACTONE, BETA-BUTYROLACTONE (IARC), beta-Butyrolakton, beta-Butyrolakton [Czech], , A-Butyrolactone, CAS-3068-88-0, (4R)-4-methyloxetan-2-one, 3-Hydroxybutanoic acid, beta-lactone, betaButyrolakton, 4Methyl2oxetanone, 4Methyloxetan2one, beta -butyrolactone, .beta.-Butyrolakton, 2Oxetanone, 4methyl, betaMethylpropiolactone, rac-beta-butyrolactone, BETABUTYROLACTONE, betaMethylbetapropiolactone, racemic beta-butyrolactone, beta-Butyrolactone, 98%, DL-3-BUTYROLACTONE, 3Hydroxybutyric acid lactone, 2Oxetanone, 4methyl, (+/), (RS)-BETA-BUTYROLACTONE, CHEMBL1361205, (+-)-BETA-BUTYROLACTONE, DL-4-METHYL-2-OXETANONE, DL-BETA-METHYLPROPIOLACTONE, 3-Hydroxybutyric acid beta-lactone, 3Hydroxybutanoic acid, betalactone, (+/-)-BETA-BUTYROLACTONE, (.+-.)-BETA-BUTYROLACTONE, 3-Hydroxybutyric acid, beta-lactone, Butyric acid, 3hydroxy, betalactone, Tox21_201253, Tox21_302988, Butanoic acid, 3hydroxy, betalactone, MFCD12827426, DL-HYDROXYBUTYRIC ACID LACTONE, (+-)-BETA-METHYLPROPIOLACTONE, AKOS015955924, AT19323, beta-Butyrolactone, analytical standard, (+/-)-4-METHYL-2-OXETANONE, (+/-)-BETA-METHYLPROPIOLACTONE, 3-Hydroxybutanoic acid, .beta.-lactone, DL-3-HYDROXYBUTYRIC ACID LACTONE, (.+-.)-BETA-METHYLPROPIOLACTONE, Butanoic acid, 3-hydroxy-, beta-lactone, DL-BETA-METHYL-BETA-PROPIOLACTONE, NCGC00091733-01, NCGC00091733-02, NCGC00256595-01, NCGC00258805-01, SY051647, SY310635, DB-243105, 2-OXETANONE, 4-METHYL-, (+/-), B0901, CS-0377913, DL-3-HYDROXYBUTYRIC ACID BETA-LACTONE, NS00022032, NS00089056, DL-3-HYDROXYBUTANOIC ACID BETA-LACTONE, BUTYRIC ACID, 3-HYDROXY-, BETA-LACTONE, C19201, EN300-6940117, Q27155863, 221-330-3 |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC1 |
| Np Classifier Class | Lactones |
| Deep Smiles | CCCC=O)O4 |
| Heavy Atom Count | 6.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | OC1CCO1 |
| Classyfire Subclass | Beta propiolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 77.6 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-methyloxetan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 0.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C4H6O2 |
| Scaffold Graph Node Bond Level | O=C1CCO1 |
| Inchi Key | GSCLMSFRWBPUSK-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | β-butyrolactone |
| Esol Class | Very soluble |
| Functional Groups | O=C1CCO1 |
| Compound Name | beta-BUTYROLACTONE |
| Exact Mass | 86.0368 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 86.0368 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 86.09 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3 |
| Smiles | CC1CC(=O)O1 |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Coffea Arabica (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.977580 - 2. Outgoing r'ship
FOUND_INto/from Coffea Canephora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.977580