sec-Heptyl hexanoate

Chemical name	sec-Heptyl hexanoate
CAS number	6624-58-4
COE number	10805
Flavouring type	substances
FL No.	09.391
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	97881
IUPAC Name	heptan-2-yl hexanoate
InChI	InChI=1S/C13H26O2/c1-4-6-8-10-12(3)15-13(14)11-9-7-5-2/h12H,4-11H2,1-3H3
InChI Key	PPQPRIGCIRJGJH-UHFFFAOYSA-N
Canonical SMILES	CCCCCC(C)OC(=O)CCCCC
Molecular Formula	C13H26O2

From Pubchem

Property Name	Property Value
Molecular Weight	214.349
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	10
Complexity	155.0
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 E A A A A A A B I A A A A C A A A E A A A A A A G I y 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	214.193
Exact Mass	214.193
XLogP3	None
XLogP3-AA	4.8
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	15
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+	0.9847
Human Intestinal Absorption	HIA+	0.9946
Caco-2 Permeability	Caco2+	0.8136
P-glycoprotein Substrate	Non-substrate	0.7100
P-glycoprotein Inhibitor	Non-inhibitor	0.7900
P-glycoprotein Inhibitor	Non-inhibitor	0.5613
Renal Organic Cation Transporter	Non-inhibitor	0.9015
Distribution
Subcellular localization	Mitochondria	0.4389
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8614
CYP450 2D6 Substrate	Non-substrate	0.8853
CYP450 3A4 Substrate	Non-substrate	0.5932
CYP450 1A2 Inhibitor	Non-inhibitor	0.5129
CYP450 2C9 Inhibitor	Non-inhibitor	0.8997
CYP450 2D6 Inhibitor	Non-inhibitor	0.9345
CYP450 2C19 Inhibitor	Non-inhibitor	0.9074
CYP450 3A4 Inhibitor	Non-inhibitor	0.9505
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8440
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8732
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.7991
AMES Toxicity	Non AMES toxic	0.9646
Carcinogens	Carcinogens	0.6585
Fish Toxicity	High FHMT	0.8227
Tetrahymena Pyriformis Toxicity	High TPT	0.9540
Honey Bee Toxicity	High HBT	0.8130
Biodegradation	Ready biodegradable	0.8807
Acute Oral Toxicity	III	0.9032
Carcinogenicity (Three-class)	Non-required	0.6615

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-3.1779	LogS
Caco-2 Permeability	1.1736	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.7865	LD50, mol/kg
Fish Toxicity	1.0200	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	1.0296	pIGC50, ug/L

From admetSAR

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Fatty acid esters
Alternative Parents	Monocarboxylic acids and derivatives Carboxylic acid esters Hydrocarbon derivatives Carbonyl compounds Organic oxides
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - 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 fatty acid esters. These are carboxylic ester derivatives of a fatty acid.