sec-Butyl butyrate

Chemical name	sec-Butyl butyrate
CAS number	819-97-6
COE number	10528
Flavouring type	substances
FL No.	09.325
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	13174
IUPAC Name	butan-2-yl butanoate
InChI	InChI=1S/C8H16O2/c1-4-6-8(9)10-7(3)5-2/h7H,4-6H2,1-3H3
InChI Key	QJHDFBAAFGELLO-UHFFFAOYSA-N
Canonical SMILES	CCCC(=O)OC(C)CC
Molecular Formula	C8H16O2
Wikipedia	2-butyl butyrate

From Pubchem

Property Name	Property Value
Molecular Weight	144.214
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Complexity	99.4
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 A A A A A C A A A E 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 = =
Topological Polar Surface Area	26.3
Monoisotopic Mass	144.115
Exact Mass	144.115
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	10
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+	0.9850
Human Intestinal Absorption	HIA+	0.9935
Caco-2 Permeability	Caco2+	0.8021
P-glycoprotein Substrate	Non-substrate	0.8100
P-glycoprotein Inhibitor	Non-inhibitor	0.7760
P-glycoprotein Inhibitor	Non-inhibitor	0.5231
Renal Organic Cation Transporter	Non-inhibitor	0.9136
Distribution
Subcellular localization	Mitochondria	0.4966
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8682
CYP450 2D6 Substrate	Non-substrate	0.8930
CYP450 3A4 Substrate	Non-substrate	0.5952
CYP450 1A2 Inhibitor	Non-inhibitor	0.6514
CYP450 2C9 Inhibitor	Non-inhibitor	0.9109
CYP450 2D6 Inhibitor	Non-inhibitor	0.9435
CYP450 2C19 Inhibitor	Non-inhibitor	0.9188
CYP450 3A4 Inhibitor	Non-inhibitor	0.9640
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8528
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.8801
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.8840
AMES Toxicity	Non AMES toxic	0.9335
Carcinogens	Carcinogens	0.6966
Fish Toxicity	Low FHMT	0.5810
Tetrahymena Pyriformis Toxicity	High TPT	0.6649
Honey Bee Toxicity	High HBT	0.8257
Biodegradation	Ready biodegradable	0.9339
Acute Oral Toxicity	III	0.7934
Carcinogenicity (Three-class)	Non-required	0.5712

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-1.7640	LogS
Caco-2 Permeability	1.2726	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.4865	LD50, mol/kg
Fish Toxicity	1.7801	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-0.4486	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.