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Hexyl 2-methylbutyrate

PubChem CID: 24838

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Compound Synonyms Hexyl 2-methylbutanoate, Hexyl 2-methylbutyrate, 10032-15-2, Butanoic acid, 2-methyl-, hexyl ester, BUTYRIC ACID, 2-METHYL-, HEXYL ESTER, FEMA No. 3499, 2-Methylbutanoic acid, n-hexyl ester, Hexyl 2-methylbutanoate (natural), EINECS 233-106-2, UI17LL5Q4P, HEXYL-2-METHYLBUTYRATE, BRN 1856407, DTXSID4047599, AI3-33623, n-Hexyl 2-methylbutanoate, n-Hexyl 2-methyl butyrate, DTXCID2027599, N-HEXYL 2-METHYLBUTYRATE, HEXYL 2-METHYLBUTYRATE [FCC], HEXYL 2-METHYLBUTYRATE [FHFI], hexyl 2-methyl butyrate, exyl 2-methylbutanoate, UNII-UI17LL5Q4P, Hexyl 2-methylbutanoate #, SCHEMBL573736, CHEMBL3561573, FEMA 3499, CHEBI:156491, Tox21_302599, LMFA07010906, MFCD00048880, AKOS015903802, NCGC00256766-01, AS-76706, CAS-10032-15-2, CS-0439610, H1788, Hexyl 2-methylbutanoate, >=95%, FCC, FG, NS00012614, F86955, Hexyl 2-methylbutanoate, analytical reference material, Q27291087, 233-106-2
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Np Classifier Class Wax monoesters
Deep Smiles CCCCCCOC=O)CCC))C
Heavy Atom Count 13.0
Classyfire Class Fatty acyls
Description Flavouring ingredient
Classyfire Subclass Fatty acid esters
Isotope Atom Count 0.0
Molecular Complexity 132.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name hexyl 2-methylbutanoate
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 3.8
Superclass Lipids and lipid-like molecules
Subclass Fatty acid esters
Gsk 4 400 Rule True
Molecular Formula C11H22O2
Prediction Swissadme 1.0
Inchi Key YUECNVSODFDKOQ-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.9090909090909092
Logs -3.75
Rotatable Bond Count 8.0
Logd 3.376
Synonyms 2-Methylbutanoic acid, n-hexyl ester, Bromoacetylcarnitine, Butanoic acid, 2-methyl-, hexyl ester, Butyric acid, 2-methyl-, hexyl ester, FEMA 3499, Hexyl 2-methylbutanoate, Hexyl 2-methylbutyrate, n-Hexyl 2-methyl butyrate, n-Hexyl 2-methylbutanoate, Hexyl 2-methylbutanoic acid, 2-Methylbutanoic acid, N-hexyl ester, N-Hexyl 2-methyl butyrate, N-Hexyl 2-methylbutanoate, 2-methylhexyl butyrate, hexyl 2-methylbutanoate, hexyl 2-methylbutyrate, hexyl-2-methyl butanoate, hexyl-2-methyl-n-butanoate
Esol Class Soluble
Functional Groups COC(C)=O
Compound Name Hexyl 2-methylbutyrate
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 186.162
Formal Charge 0.0
Monoisotopic Mass 186.162
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 186.29
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
Esol -2.8925289999999997
Inchi InChI=1S/C11H22O2/c1-4-6-7-8-9-13-11(12)10(3)5-2/h10H,4-9H2,1-3H3
Smiles CCCCCCOC(=O)C(C)CC
Nring 0.0
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

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