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Citronellyl butyrate

PubChem CID: 8835

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Compound Synonyms Citronellyl butyrate, 141-16-2, Butanoic acid, 3,7-dimethyl-6-octen-1-yl ester, Citronellyl butanoate, Citronellyl n-butyrate, 3,7-dimethyloct-6-enyl butanoate, Butanoic acid, 3,7-dimethyl-6-octenyl ester, 3,7-dimethyloct-6-en-1-yl butanoate, 3,7-Dimethyl-6-octenyl butanoate, Butyric acid, ester with citronellol, FEMA No. 2312, 3,7-dimethyloct-6-en-1-yl butyrate, 2,6-Dimethyl-2-octen-8-yl butyrate, 3,7-Dimethyl-6-octen-1-yl butyrate, Butyric acid, 3,7-dimethyl-6-octenyl ester, 2,6-Dimethyl-2-octen-8-ol, butyrate, 3,7-Dimethyl-6-octenyl butyrate, NSC 46147, Citronellyl butyrate (natural), (1)-3,7-Dimethyloct-6-enyl butyrate, 6-OCTEN-1-OL, 3,7-DIMETHYL-, BUTYRATE, EINECS 205-463-4, EINECS 278-467-7, IY68QPD54V, BRN 1707201, DTXSID5047405, AI3-24200, NSC-46147, DTXCID3027405, CITRONELLYL BUTYRATE [FCC], CITRONELLYL BUTYRATE [FHFI], 2-02-00-00248 (Beilstein Handbook Reference), (+/-)-CITRONELLYL BUTYRATE, CITRONELLYL BUTYRATE, (+/-)-, Butyric acid, 3,7-dimethyl-6-octenyl ester (8CI), UNII-IY68QPD54V, 2, butyrate, SCHEMBL310496, CHEMBL3185221, FEMA 2312, 3,7-dimethyloct-6-enyl butyrate, CHEBI:171871, NSC46147, WLN: 3VO2Y1&3UY1&1, Tox21_302488, Citronellyl butyrate, FCC, >=90%, LMFA07010814, MFCD00036581, 6-Octen-1-ol,7-dimethyl-, butyrate, Butyric acid,7-dimethyl-6-octenyl ester, NCGC00256871-01, Butanoic acid,7-dimethyl-6-octenyl ester, CAS-141-16-2, E275, DB-254258, CS-0223859, NS00012110, G20119, Citronellyl butyrate, natural (US), >=85%, FG, EN300-11686336, Q27280949, Z2044751985, 205-463-4
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, Wax monoesters
Deep Smiles CCCC=O)OCCCCCC=CC)C)))))C
Heavy Atom Count 16.0
Classyfire Class Fatty acyls
Description Constituent of Ceylon citronella oil, tomato, orange juice and passion fruit juice. Flavouring ingredient. Citronellyl butyrate is found in many foods, some of which are garden tomato, citrus, fruits, and herbs and spices.
Classyfire Subclass Fatty alcohol esters
Isotope Atom Count 0.0
Molecular Complexity 215.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P04792
Iupac Name 3,7-dimethyloct-6-enyl butanoate
Prediction Hob 1.0
Class Fatty Acyls
Veber Rule True
Classyfire Superclass Lipids and lipid-like molecules
Xlogp 4.6
Superclass Lipids and lipid-like molecules
Subclass Fatty alcohol esters
Gsk 4 400 Rule False
Molecular Formula C14H26O2
Prediction Swissadme 0.0
Inchi Key XQPZQXTWYZAXAK-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.7857142857142857
Logs -4.992
Rotatable Bond Count 9.0
Logd 4.557
Synonyms (1)-3,7-Dimethyloct-6-enyl butyrate, 3,7-Dimethyl-6-octen-1-yl butyrate, 3,7-Dimethyl-6-octenyl butanoate, Butanoic acid, 3,7-dimethyl-6-octen-1-yl ester, Butanoic acid, 3,7-dimethyl-6-octenyl ester, Butyric acid, 3,7-dimethyl-6-octenyl ester (8CI), Butyric acid, ester with citronellol, Citronellyl butyrate, E275, FEMA 2312, Citronellyl butyric acid, Butyric acid, 3,7-dimethyl-6-octenyl ester (8ci), e275, citronellyl actate, citronellyl butanoate, citronellyl butyrate, citronellyl n-butyrate, citronellyl-butyrate, citronnellyl n-butyrate
Substituent Name Fatty alcohol ester, Monoterpenoid, Acyclic monoterpenoid, Fatty acid ester, Carboxylic acid ester, Monocarboxylic acid or derivatives, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Carbonyl group, Aliphatic acyclic compound
Esol Class Soluble
Functional Groups CC=C(C)C, COC(C)=O
Compound Name Citronellyl butyrate
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 226.193
Formal Charge 0.0
Monoisotopic Mass 226.193
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 226.35
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 -3.547431999999999
Inchi InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3
Smiles CCCC(=O)OCCC(C)CCC=C(C)C
Nring 0.0
Np Classifier Biosynthetic Pathway Fatty acids, Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Fatty alcohol esters
Np Classifier Superclass Monoterpenoids, Fatty esters

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