Benzyl decanoate

Chemical name	Benzyl decanoate
CAS number	42175-41-7
Flavouring type	substances
FL No.	09.835
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	562246
IUPAC Name	benzyl decanoate
InChI	InChI=1S/C17H26O2/c1-2-3-4-5-6-7-11-14-17(18)19-15-16-12-9-8-10-13-16/h8-10,12-13H,2-7,11,14-15H2,1H3
InChI Key	ZSAYVPCIKVBDRI-UHFFFAOYSA-N
Canonical SMILES	CCCCCCCCCC(=O)OCC1=CC=CC=C1
Molecular Formula	C17H26O2
Wikipedia	benzyl caprate

From Pubchem

Property Name	Property Value
Molecular Weight	262.393
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	11
Complexity	219.0
CACTVS Substructure Key Fingerprint	A A A D c e B 4 M A A A A A A A A A A A A A A A A A A A A A A A A A A w A A A A A A A A A A A B A A A A G g A A A A A A D A C g m A I y C I A A B A C I A i D S C A A C A A A g A A A I i A E A C I g I J j K A M R i C M A A k w A E I q A e I y K C O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area	26.3
Monoisotopic Mass	262.193
Exact Mass	262.193
XLogP3	None
XLogP3-AA	5.7
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	19
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Isotope Atom Count	0
Covalently-Bonded Unit Count	1

Model	Result	Probability
Absorption
Blood-Brain Barrier	BBB+	0.9811
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8267
P-glycoprotein Substrate	Non-substrate	0.6205
P-glycoprotein Inhibitor	Non-inhibitor	0.9072
P-glycoprotein Inhibitor	Non-inhibitor	0.9195
Renal Organic Cation Transporter	Non-inhibitor	0.7811
Distribution
Subcellular localization	Mitochondria	0.4894
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8296
CYP450 2D6 Substrate	Non-substrate	0.8831
CYP450 3A4 Substrate	Non-substrate	0.6709
CYP450 1A2 Inhibitor	Inhibitor	0.7021
CYP450 2C9 Inhibitor	Non-inhibitor	0.8565
CYP450 2D6 Inhibitor	Non-inhibitor	0.8593
CYP450 2C19 Inhibitor	Non-inhibitor	0.6964
CYP450 3A4 Inhibitor	Non-inhibitor	0.9181
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7082
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8697
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7819
AMES Toxicity	Non AMES toxic	0.9775
Carcinogens	Non-carcinogens	0.7088
Fish Toxicity	High FHMT	0.9661
Tetrahymena Pyriformis Toxicity	High TPT	0.9996
Honey Bee Toxicity	High HBT	0.6481
Biodegradation	Ready biodegradable	0.8908
Acute Oral Toxicity	III	0.8180
Carcinogenicity (Three-class)	Non-required	0.5750

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.8410	LogS
Caco-2 Permeability	1.5248	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4991	LD50, mol/kg
Fish Toxicity	0.4942	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.5081	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzyloxycarbonyls
Intermediate Tree Nodes	Not available
Direct Parent	Benzyloxycarbonyls
Alternative Parents	Carboxylic acid esters Organic oxides Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Benzyloxycarbonyl - Fatty acid ester - Fatty acyl - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group.