sec-Heptyl acetate

Chemical name	sec-Heptyl acetate
CAS number	5921-82-4
COE number	10802
Flavouring type	substances
FL No.	09.388
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	80018
IUPAC Name	heptan-2-yl acetate
InChI	InChI=1S/C9H18O2/c1-4-5-6-7-8(2)11-9(3)10/h8H,4-7H2,1-3H3
InChI Key	VJYWBLDDQZIGJI-UHFFFAOYSA-N
Canonical SMILES	CCCCCC(C)OC(=O)C
Molecular Formula	C9H18O2

From Pubchem

Property Name	Property Value
Molecular Weight	158.241
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Complexity	110.0
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 A A A A A A A A A A A A A A A A A G g A A A A A A C B S g g A I C C A A A B A A I A A C Q C A A A A A A A A A A A A A A A A A A A A A I A A A A C A A A E A A A A A A G A w 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	26.3
Monoisotopic Mass	158.131
Exact Mass	158.131
XLogP3	None
XLogP3-AA	2.9
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	11
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
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+	0.9880
Human Intestinal Absorption	HIA+	0.9936
Caco-2 Permeability	Caco2+	0.8035
P-glycoprotein Substrate	Non-substrate	0.6923
P-glycoprotein Inhibitor	Non-inhibitor	0.7998
P-glycoprotein Inhibitor	Non-inhibitor	0.7671
Renal Organic Cation Transporter	Non-inhibitor	0.9140
Distribution
Subcellular localization	Mitochondria	0.4918
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8502
CYP450 2D6 Substrate	Non-substrate	0.8839
CYP450 3A4 Substrate	Non-substrate	0.5870
CYP450 1A2 Inhibitor	Non-inhibitor	0.5078
CYP450 2C9 Inhibitor	Non-inhibitor	0.9035
CYP450 2D6 Inhibitor	Non-inhibitor	0.9309
CYP450 2C19 Inhibitor	Non-inhibitor	0.8984
CYP450 3A4 Inhibitor	Non-inhibitor	0.9540
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8235
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9108
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8164
AMES Toxicity	Non AMES toxic	0.9585
Carcinogens	Carcinogens	0.6783
Fish Toxicity	High FHMT	0.6243
Tetrahymena Pyriformis Toxicity	High TPT	0.6234
Honey Bee Toxicity	High HBT	0.8143
Biodegradation	Ready biodegradable	0.8992
Acute Oral Toxicity	III	0.9331
Carcinogenicity (Three-class)	Non-required	0.6089

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-2.0798	LogS
Caco-2 Permeability	1.2729	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.8307	LD50, mol/kg
Fish Toxicity	1.7458	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	0.3340	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Organic acids and derivatives
Class	Carboxylic acids and derivatives
Subclass	Carboxylic acid derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Carboxylic acid esters
Alternative Parents	Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Carboxylic acid ester - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group).