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Linalyl butyrate

PubChem CID: 62321

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Compound Synonyms Linalyl butyrate, 78-36-4, 3,7-Dimethylocta-1,6-dien-3-yl butyrate, Linalyl butanoate, 3,7-dimethylocta-1,6-dien-3-yl butanoate, Butyric acid, linalyl ester, 1,5-Dimethyl-1-vinyl-4-hexenyl butyrate, BUTANOIC ACID, 1-ETHENYL-1,5-DIMETHYL-4-HEXENYL ESTER, FEMA No. 2639, Butyric Acid Linalyl Ester, 3,7-Dimethyl-1,6-octadien-3-yl butyrate, Butyric acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester, 1,6-Octadien-3-ol, 3,7-dimethyl-, butyrate, UNII-7K9F6ZOH3S, 3,7-Dimethyl-1,6-octadien-3-yl butanoate, 1-Ethenyl-1,5-dimethyl-4-hexenyl butanoate, EINECS 201-109-8, NSC 46144, AI3-24201, LINALOOL BUTYRATE, Butanoic acid, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester, NSC-46144, 7K9F6ZOH3S, LINALYL BUTYRATE [FHFI], DTXSID20861635, 3,7-DIMETHYL-1,6-OCTADIEN-3-OL BUTYRATE, Butyric acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester (8CI), linalylbutyrat, MFCD00048716, SCHEMBL310250, FEMA 2639, DTXCID70810532, Linalyl butyrate, >=95%, FG, CHEBI:171782, NSC46144, AKOS027320567, CS-W014706, AS-64035, Butanoic acid,5-dimethyl-4-hexenyl ester, L0275, NS00012792, D91261, Butyric acid,5-dimethyl-1-vinyl-4-hexenyl ester, Butyric acid, 1, 5-dimethyl-1-vinyl-4-hexenyl ester, Q27268463, 201-109-8
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 Acyclic monoterpenoids
Deep Smiles CCCC=O)OCCCC=CC)C)))))C=C))C
Heavy Atom Count 16.0
Classyfire Class Prenol lipids
Description Linalyl butyrate is used in perfumery and food flavouring. Present in oils of kumquat peel, lavender and Artemesia porrecta var. coerulea. It is also found in herbs and spices and fruits.
Classyfire Subclass Monoterpenoids
Isotope Atom Count 0.0
Molecular Complexity 262.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 3,7-dimethylocta-1,6-dien-3-yl butanoate
Prediction Hob 1.0
Class Prenol lipids
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.1
Superclass Lipids and lipid-like molecules
Subclass Monoterpenoids
Gsk 4 400 Rule False
Molecular Formula C14H24O2
Prediction Swissadme 1.0
Inchi Key FHLGUOHLUFIAAA-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.6428571428571429
Logs -4.397
Rotatable Bond Count 8.0
State Liquid
Logd 3.989
Synonyms 1-Ethenyl-1,5-dimethyl-4-hexenyl butanoate, 1,5-Dimethyl-1-vinyl-4-hexenyl butyrate, 1,6-Octadien-3-ol, 3,7-dimethyl-, butyrate, 3,7-Dimethyl-1,6-octadien-3-yl butanoate, 3,7-Dimethyl-1,6-octadien-3-yl butyrate, Butanoic acid, 1-ethenyl-1,5-dimethyl-4-hexen-1-yl ester, Butanoic acid, 1-ethenyl-1,5-dimethyl-4-hexenyl ester, Butyric acid, 1, 5-dimethyl-1-vinyl-4-hexenyl ester, Butyric acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester, Butyric acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester (8CI), Butyric acid, linalyl ester, FEMA 2639, Linalyl butanoate, Linalyl butyrate, Linalyl butyric acid, Butyric acid, 1,5-dimethyl-1-vinyl-4-hexenyl ester (8ci), 3,7-Dimethylocta-1,6-dien-3-yl butanoic acid, linalyl butanoate, linalyl butyrate
Esol Class Soluble
Functional Groups C=CC, CC=C(C)C, COC(C)=O
Compound Name Linalyl butyrate
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 224.178
Formal Charge 0.0
Monoisotopic Mass 224.178
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 224.34
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 -3.701732799999999
Inchi InChI=1S/C14H24O2/c1-6-9-13(15)16-14(5,7-2)11-8-10-12(3)4/h7,10H,2,6,8-9,11H2,1,3-5H3
Smiles CCCC(=O)OC(C)(CCC=C(C)C)C=C
Nring 0.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Acyclic monoterpenoids
Np Classifier Superclass Monoterpenoids

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