Butyl Butyryllactate
PubChem CID: 24114
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| Compound Synonyms | Butyl butyryllactate, 7492-70-8, Butyl butyryl lactate, Butyl butyrolactate, Butyl O-butyryllactate, Butanoic acid, 2-butoxy-1-methyl-2-oxoethyl ester, 1-Butoxy-1-oxopropan-2-yl butyrate, 1-butoxy-1-oxopropan-2-yl butanoate, BUTYRIC ACID, ester with BUTYL LACTATE, (1-butoxy-1-oxopropan-2-yl) butanoate, FEMA No. 2190, Lactic acid, butyl ester, butyrate, Butyl butyryl lactate (natural), 2-Butoxy-1-methyl-2-oxoethyl butanoate, UNII-OCR0ONT89C, OCR0ONT89C, EINECS 231-326-3, NSC 166507, BRN 1709603, Butyl 2-(Butyryloxy)propionate, DTXSID3044831, O-Butyryllactic Acid Butyl Ester, BUTYRYLLACTIC ACID, n-Butyl n-butyryl lactate, NSC-166507, DTXCID1024831, FEMA 2190, CHEBI:168668, BUTYL BUTYRYLLACTATE [FCC], 3-03-00-00481 (Beilstein Handbook Reference), BUTYL BUTYRYL LACTATE [FHFI], 2-(Butyryloxy)propionic Acid Butyl Ester, BUTYLBUTYRYL LACTATE, MFCD00027213, Butanoic acid 2-butoxy-1-methyl-2-oxoethyl ester, SCHEMBL891453, Tox21_301784, butyric acid ester with butyl lactate, LMFA07010792, NSC166507, AKOS016009696, 2-Butoxy-1-methyl-2-oxoethyl butyrate, NCGC00256245-01, BS-18050, Butyl butyryllactate, >=98%, FCC, FG, 2-Butoxy-1-methyl-2-oxoethyl butyrate #, CAS-7492-70-8, B4344, NS00012029, 2-Butoxy-1-methyl-2-oxoethyl butanoate, 9CI, Butyl butyryllactate, natural (US), >=98%, FG, Q27285582 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Np Classifier Class | Wax monoesters |
| Deep Smiles | CCCCOC=O)COC=O)CCC)))))C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Fatty acyls |
| Description | Present in fruits of two Korean strawberry cultivars (Bogyojosaeng and suhong). Flavouring ingredient. |
| Classyfire Subclass | Fatty acid esters |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 201.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | (1-butoxy-1-oxopropan-2-yl) butanoate |
| Class | Fatty Acyls |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Fatty acid esters |
| Gsk 4 400 Rule | True |
| Molecular Formula | C11H20O4 |
| Inchi Key | NORZZKKLCYMBBF-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 9.0 |
| Synonyms | 2-Butoxy-1-methyl-2-oxoethyl butanoate, 2-Butoxy-1-methyl-2-oxoethyl butanoate, 9CI, 2-Butoxy-1-methyl-2-oxoethyl butyrate, Butanoic acid, 2-butoxy-1-methyl-2-oxoethyl ester, Butyl butyrolactate, Butyl butyryl lactate, Butyl o-butyryllactate, Butylbutyryl lactate, Butyric acid, ester with butyl lactate, FEMA 2190, Lactic acid, butyl ester, butyrate, N-butyl n-butyryl lactate, Butyl butyryllactic acid, 2-Butoxy-1-methyl-2-oxoethyl butanoate, 9ci, Butyl O-butyryllactate, N-Butyl N-butyryl lactate, butyl butyryl lactate |
| Substituent Name | Fatty acid ester, Dicarboxylic acid or derivatives, Carboxylic acid ester, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound |
| Esol Class | Soluble |
| Functional Groups | COC(C)=O |
| Compound Name | Butyl Butyryllactate |
| Kingdom | Organic compounds |
| Exact Mass | 216.136 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 216.136 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 216.27 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic acyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C11H20O4/c1-4-6-8-14-11(13)9(3)15-10(12)7-5-2/h9H,4-8H2,1-3H3 |
| Smiles | CCCCOC(=O)C(C)OC(=O)CCC |
| Np Classifier Biosynthetic Pathway | Fatty acids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Fatty acid esters |
| Np Classifier Superclass | Fatty esters |
- 1. Outgoing r'ship
FOUND_INto/from Salvia Verbenaca (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1647