4-Isopropylbenzyl acetate

Chemical name	4-Isopropylbenzyl acetate
CAS number	59230-57-8
Flavouring type	substances
FL No.	09.611
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	100990
IUPAC Name	(4-propan-2-ylphenyl)methyl acetate
InChI	InChI=1S/C12H16O2/c1-9(2)12-6-4-11(5-7-12)8-14-10(3)13/h4-7,9H,8H2,1-3H3
InChI Key	QBCRVYRADYXNOW-UHFFFAOYSA-N
Canonical SMILES	CC(C)C1=CC=C(C=C1)COC(=O)C
Molecular Formula	C12H16O2

From Pubchem

Property Name	Property Value
Molecular Weight	192.258
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Complexity	179.0
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 Q 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 A A C I g I J i K A M R i C M A A k w A E I q A e A w P A O w A A A A A A A A A C 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+	0.9710
Human Intestinal Absorption	HIA+	0.9963
Caco-2 Permeability	Caco2+	0.8467
P-glycoprotein Substrate	Non-substrate	0.7084
P-glycoprotein Inhibitor	Non-inhibitor	0.9343
P-glycoprotein Inhibitor	Non-inhibitor	0.9318
Renal Organic Cation Transporter	Non-inhibitor	0.8442
Distribution
Subcellular localization	Mitochondria	0.8177
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.7963
CYP450 2D6 Substrate	Non-substrate	0.8911
CYP450 3A4 Substrate	Non-substrate	0.6315
CYP450 1A2 Inhibitor	Non-inhibitor	0.5000
CYP450 2C9 Inhibitor	Non-inhibitor	0.9287
CYP450 2D6 Inhibitor	Non-inhibitor	0.9361
CYP450 2C19 Inhibitor	Non-inhibitor	0.9233
CYP450 3A4 Inhibitor	Non-inhibitor	0.9755
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8035
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9773
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9653
AMES Toxicity	Non AMES toxic	0.8775
Carcinogens	Carcinogens	0.5234
Fish Toxicity	High FHMT	0.9560
Tetrahymena Pyriformis Toxicity	High TPT	0.9954
Honey Bee Toxicity	High HBT	0.8121
Biodegradation	Ready biodegradable	0.6587
Acute Oral Toxicity	III	0.8287
Carcinogenicity (Three-class)	Non-required	0.7052

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.3471	LogS
Caco-2 Permeability	1.7588	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.9827	LD50, mol/kg
Fish Toxicity	0.7053	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0117	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Prenol lipids
Subclass	Monoterpenoids
Intermediate Tree Nodes	Not available
Direct Parent	Aromatic monoterpenoids
Alternative Parents	Phenylpropanes Carboxylic acid esters Monocarboxylic acids and derivatives Hydrocarbon derivatives Cumenes Organic oxides Benzyloxycarbonyls Monocyclic monoterpenoids Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	P-cymene - Aromatic monoterpenoid - Benzyloxycarbonyl - Monocyclic monoterpenoid - Cumene - Phenylpropane - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.