Benzyl valerate

Chemical name	Benzyl valerate
CAS number	10361-39-4
COE number	470
Flavouring type	substances
FL No.	09.152
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	82584
IUPAC Name	benzyl pentanoate
InChI	InChI=1S/C12H16O2/c1-2-3-9-12(13)14-10-11-7-5-4-6-8-11/h4-8H,2-3,9-10H2,1H3
InChI Key	YZJCDVRXBOPXSQ-UHFFFAOYSA-N
Canonical SMILES	CCCCC(=O)OCC1=CC=CC=C1
Molecular Formula	C12H16O2
Wikipedia	benzyl valerate

From Pubchem

Property Name	Property Value
Molecular Weight	192.258
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Complexity	160.0
CACTVS Substructure Key Fingerprint	A A A D c e B w 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 w C A 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	192.115
Exact Mass	192.115
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	14
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+	0.9739
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.8262
P-glycoprotein Substrate	Non-substrate	0.6222
P-glycoprotein Inhibitor	Non-inhibitor	0.9148
P-glycoprotein Inhibitor	Non-inhibitor	0.9348
Renal Organic Cation Transporter	Non-inhibitor	0.7913
Distribution
Subcellular localization	Plasma membrane	0.4740
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8213
CYP450 2D6 Substrate	Non-substrate	0.8836
CYP450 3A4 Substrate	Non-substrate	0.7050
CYP450 1A2 Inhibitor	Inhibitor	0.7538
CYP450 2C9 Inhibitor	Non-inhibitor	0.8186
CYP450 2D6 Inhibitor	Non-inhibitor	0.8947
CYP450 2C19 Inhibitor	Non-inhibitor	0.5563
CYP450 3A4 Inhibitor	Non-inhibitor	0.9243
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7151
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8649
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8762
AMES Toxicity	Non AMES toxic	0.9740
Carcinogens	Non-carcinogens	0.7101
Fish Toxicity	High FHMT	0.9779
Tetrahymena Pyriformis Toxicity	High TPT	0.9998
Honey Bee Toxicity	High HBT	0.6753
Biodegradation	Ready biodegradable	0.8777
Acute Oral Toxicity	III	0.8497
Carcinogenicity (Three-class)	Non-required	0.5801

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-4.7044	LogS
Caco-2 Permeability	1.6275	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.6159	LD50, mol/kg
Fish Toxicity	0.5745	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.4054	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.