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Citronellyl formate

PubChem CID: 7778

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Compound Synonyms Citronellyl formate, 105-85-1, 3,7-dimethyloct-6-en-1-yl formate, 6-OCTEN-1-OL, 3,7-DIMETHYL-, FORMATE, Formic acid, citronellyl ester, Citronellyl methanoate, 3,7-dimethyloct-6-enyl formate, Citronellol formate, 2,6-Dimethyl-2-octen-8-yl formate, 3,7-Dimethyl-6-octen-1-yl formate, FEMA No. 2314, (1)-3,7-Dimethyloct-6-enyl formate, 3,7-Dimethyl-6-octen-1-yl methanoate, Formic acid, 3,7-dimethyl-6-octen-1-yl ester, 7B1MY2BRDK, 93919-91-6, EINECS 203-338-9, EINECS 300-075-2, NSC 46117, BRN 1723215, DTXSID1044772, AI3-24239, 6-Octen-1-ol, 3,7-dimethyl-, 1-formate, NSC-46117, (+)-3,7-Dimethyloct-6-enyl formate, (-)-3,7-Dimethyloct-6-enyl formate, DTXCID9024772, CHEBI:31406, CITRONELLYL FORMATE [FCC], CITRONELLYL FORMATE [FHFI], (+/-)-CITRONELLYL FORMATE, 2-02-00-00032 (Beilstein Handbook Reference), CITRONELLYL FORMATE, (+/-)-, 93919-93-8, UNII-7B1MY2BRDK, Citronellol formate (6CI), Citronelyl formate, EINECS 300-076-8, EINECS 300-078-9, Citronellyl formate, FCC, SCHEMBL416782, CHEMBL3184928, FEMA 2314, WLN: VHO2Y1&3UY1&1, NSC46117, 3,7-Dimethyl-6-octenyl formate #, Tox21_301031, 6-Octen-1-ol,7-dimethyl-, formate, AKOS016009786, 2, 6-Dimethyl-2-octen-8-yl formate, LMPR0102010014, NCGC00248262-01, NCGC00254933-01, 6-Octen-1-ol,3,7-dimethyl-,1-formate, AS-62928, CAS-105-85-1, Formic acid,7-dimethyl-6-octen-1-yl ester, CS-0186751, NS00012114, F88176, Q27114304, 203-338-9
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 O=COCCCCCC=CC)C)))))C
Heavy Atom Count 13.0
Classyfire Class Fatty acyls
Description Occurs in essential oils of geranium, mandarin, satsuma, kumquat and other subspecies Also present in lovage root and honey. Flavouring ingredient. Citronellyl formate is found in citrus and herbs and spices.
Classyfire Subclass Fatty alcohol esters
Isotope Atom Count 0.0
Molecular Complexity 157.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P10275, Q16236, P04792, P05412
Iupac Name 3,7-dimethyloct-6-enyl formate
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 alcohol esters
Gsk 4 400 Rule True
Molecular Formula C11H20O2
Prediction Swissadme 1.0
Inchi Key DZNVIZQPWLDQHI-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.7272727272727273
Logs -3.717
Rotatable Bond Count 7.0
Logd 3.43
Synonyms (-)-3,7-Dimethyloct-6-enyl formate, (+)-3,7-Dimethyloct-6-enyl formate, (1)-3,7-Dimethyloct-6-enyl formate, 2, 6-Dimethyl-2-octen-8-yl formate, 2,6-Dimethyl-2-octen-8-yl formate, 3,7-Dimethyl-6-octen-1-yl formate, 3,7-Dimethyl-6-octen-1-yl methanoate, 3,7-Dimethyl-6-octenyl formate, 6-Octen-1-ol, 3,7-dimethyl-, 1-formate, 6-Octen-1-ol, 3,7-dimethyl-, formate, Citronellol formate, Citronellol formate (6CI), Citronellyl formate, Citronellyl methanoate, Citronelyl formate, FEMA 2314, Formic acid, 3,7-dimethyl-6-octen-1-yl ester, Formic acid, citronellyl ester, Citronellyl formic acid, Citronellol formate (6ci), 6-octen-1-ol, 3,7-dimethyl-formate, citronellyl formate, citronellyl formiate, citronellyl-formate, citronelyl formate, isopulegyl acetate (+ citronellyl formate)
Substituent Name Fatty alcohol ester, Monoterpenoid, Acyclic monoterpenoid, Carboxylic acid ester, Ether, Carboxylic acid derivative, Hydrocarbon derivative, Organooxygen compound, Aliphatic acyclic compound
Esol Class Soluble
Functional Groups CC=C(C)C, COC=O
Compound Name Citronellyl formate
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 184.146
Formal Charge 0.0
Monoisotopic Mass 184.146
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 184.27
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
Esol -3.3555297999999993
Inchi InChI=1S/C11H20O2/c1-10(2)5-4-6-11(3)7-8-13-9-12/h5,9,11H,4,6-8H2,1-3H3
Smiles CC(CCC=C(C)C)CCOC=O
Nring 0.0
Np Classifier Biosynthetic Pathway Terpenoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Fatty alcohol esters
Np Classifier Superclass Monoterpenoids

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