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1-Octen-3-yl acetate

PubChem CID: 17121

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Compound Synonyms 1-Octen-3-yl acetate, Oct-1-en-3-yl acetate, 2442-10-6, 1-OCTEN-3-OL, ACETATE, 1-Pentylallyl acetate, Octenyl acetate, 3-Acetoxy-1-octene, 3-Acetoxyoctene, Amyl vinyl carbinol acetate, Amyl crotonyl acetate, Amyl vinyl carbinyl acetate, Pentyl crotonyl acetate, 1-Octen-3-ol, 3-acetate, 3-Acetoxy octene, Pentyl vinyl carbinol acetate, 1-Octenyl-3-acetate, FEMA No. 3582, 2242-10-6, Octen-3-yl acetate, 2PZ32LCA02, acetic acid oct-1-en-3-yl ester, 1-Octen-3-yl-acetate, EINECS 219-474-7, MFCD00036568, BRN 1722392, UNII-2PZ32LCA02, AI3-34394, 1-OCTENE-3-OL ACETATE, DTXSID9051903, 1-OCTEN-3-YL ACETATE [FCC], 1-OCTEN-3-YL ACETATE [FHFI], 4-02-00-00192 (Beilstein Handbook Reference), 4,10:5,9-Dicyclo-9,10-secoandrost-1-en-3-one,17-(acetyloxy)-, (4a,5R,10a,17b)- (9CI), 1-Octen-3-ylacetate, oct-1-en-3-yl ethanoate, 1-Octen-3-yl acetic acid, Oct-1-en-3-yl acetic acid, SCHEMBL111270, DTXCID4030465, CHEBI:180237, AKOS015843186, BS-16234, SY015801, DB-312271, CS-0152332, NS00011980, O0559, 1-Octen-3-yl acetate, >=97%, FCC, FG, D71009, A817295, Q15927659
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 26.3
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Deep Smiles CCCCCCOC=O)C)))C=C
Heavy Atom Count 12.0
Classyfire Class Carboxylic acids and derivatives
Description Present in Mentha subspecies oils, lavender oil, anise hyssop, mushrooms and melon. Flavouring ingredient. [CCD]. 1-Octen-3-yl acetate is found in mushrooms, herbs and spices, and fruits.
Classyfire Subclass Carboxylic acid derivatives
Isotope Atom Count 0.0
Molecular Complexity 141.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name oct-1-en-3-yl acetate
Prediction Hob 1.0
Class Carboxylic acids and derivatives
Veber Rule True
Classyfire Superclass Organic acids and derivatives
Xlogp 3.1
Superclass Organic acids and derivatives
Subclass Carboxylic acid derivatives
Gsk 4 400 Rule True
Molecular Formula C10H18O2
Prediction Swissadme 1.0
Inchi Key DOJDQRFOTHOBEK-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.7
Rotatable Bond Count 7.0
Synonyms 1-Octen-3-ol, 3-acetate, 1-Octen-3-ol, acetate, 1-Octenyl-3-acetate, 1-Pentylallyl acetate, 3-Acetoxy octene, 3-Acetoxy-1-octene, 3-Acetoxyoctene, Amyl crotonyl acetate, Amyl vinyl carbinol acetate, Amyl vinyl carbinyl acetate, FEMA 3582, Oct-1-en-3-yl acetate, Octen-3-yl acetate, Octenyl acetate, Pentyl crotonyl acetate, Pentyl vinyl carbinol acetate, 1-Octen-3-yl acetic acid, Oct-1-en-3-yl acetic acid, 1-oct-en-3yl acetate, 1-octen 3-yl acetate, 1-octen-2-yl acetate, 1-octen-3 yl acetate, 1-octen-3-ol acetate, 1-octen-3-yl acetate, 1-octen-3-yl-acetate, 1-octen-3ylacetate, 1-octyl-3-yl-acetate, oct-1-en-3-yl acetate, oct-1-en-3-yl-acetate, octen-3 -yl acetate, octen-3-ylacetate
Esol Class Soluble
Functional Groups C=CC, COC(C)=O
Compound Name 1-Octen-3-yl acetate
Kingdom Organic compounds
Prediction Hob Swissadme 1.0
Exact Mass 170.131
Formal Charge 0.0
Monoisotopic Mass 170.131
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 170.25
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 -2.4054624
Inchi InChI=1S/C10H18O2/c1-4-6-7-8-10(5-2)12-9(3)11/h5,10H,2,4,6-8H2,1,3H3
Smiles CCCCCC(C=C)OC(=O)C
Np Classifier Biosynthetic Pathway Fatty acids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Carboxylic acid esters
Np Classifier Superclass Fatty acyls

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