2-Phenoxyethyl butyrate

Chemical name	2-Phenoxyethyl butyrate
CAS number	23511-70-8
Flavouring type	substances
FL No.	09.687
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	90136
IUPAC Name	2-phenoxyethyl butanoate
InChI	InChI=1S/C12H16O3/c1-2-6-12(13)15-10-9-14-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3
InChI Key	OOZDRLVUFHSKIQ-UHFFFAOYSA-N
Canonical SMILES	CCCC(=O)OCCOC1=CC=CC=C1
Molecular Formula	C12H16O3

From Pubchem

Property Name	Property Value
Molecular Weight	208.257
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Complexity	174.0
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 C A S g k A I y D o A A B A C I A C D S C A A C C A A g I A A I i A E G C I g N J j K E M R q C O C C k w B E K q A e A Q 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 A A A = =
Topological Polar Surface Area	35.5
Monoisotopic Mass	208.11
Exact Mass	208.11
XLogP3	None
XLogP3-AA	2.6
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
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+	0.8442
Human Intestinal Absorption	HIA+	1.0000
Caco-2 Permeability	Caco2+	0.7911
P-glycoprotein Substrate	Non-substrate	0.5461
P-glycoprotein Inhibitor	Non-inhibitor	0.6889
P-glycoprotein Inhibitor	Non-inhibitor	0.8325
Renal Organic Cation Transporter	Non-inhibitor	0.7807
Distribution
Subcellular localization	Mitochondria	0.8262
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8417
CYP450 2D6 Substrate	Non-substrate	0.8436
CYP450 3A4 Substrate	Non-substrate	0.6005
CYP450 1A2 Inhibitor	Inhibitor	0.6581
CYP450 2C9 Inhibitor	Non-inhibitor	0.7852
CYP450 2D6 Inhibitor	Non-inhibitor	0.9203
CYP450 2C19 Inhibitor	Inhibitor	0.6074
CYP450 3A4 Inhibitor	Non-inhibitor	0.9602
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.7330
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8311
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8250
AMES Toxicity	Non AMES toxic	0.9598
Carcinogens	Non-carcinogens	0.8121
Fish Toxicity	High FHMT	0.9510
Tetrahymena Pyriformis Toxicity	High TPT	0.9897
Honey Bee Toxicity	High HBT	0.7255
Biodegradation	Ready biodegradable	0.7119
Acute Oral Toxicity	III	0.8897
Carcinogenicity (Three-class)	Warning	0.4965

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.3640	LogS
Caco-2 Permeability	1.1948	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9174	LD50, mol/kg
Fish Toxicity	0.9660	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0466	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenol ethers
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Phenol ethers
Alternative Parents	Alkyl aryl ethers Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenoxy compound - Phenol ether - Alkyl aryl ether - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Carboxylic acid ester - Carboxylic acid derivative - Ether - Monocarboxylic acid or derivatives - Hydrocarbon derivative - Organic oxygen compound - Carbonyl group - Organooxygen compound - Organic oxide - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.