sec-Butyl formate

Chemical name	sec-Butyl formate
CAS number	589-40-2
COE number	10532
Flavouring type	substances
FL No.	09.328
Mixture	No
Purity of the named substance at least 95% unless otherwise specified
Reference body	EFSA

From webgate.ec.europa.eu

2D Structure
CID	79049
IUPAC Name	butan-2-yl formate
InChI	InChI=1S/C5H10O2/c1-3-5(2)7-4-6/h4-5H,3H2,1-2H3
InChI Key	OAEQYDZVVPONKW-UHFFFAOYSA-N
Canonical SMILES	CCC(C)OC=O
Molecular Formula	C5H10O2

From Pubchem

Property Name	Property Value
Molecular Weight	102.133
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Complexity	52.0
CACTVS Substructure Key Fingerprint	A A A D c c B g 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 M C C A A A B A A I A A A A i 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 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	102.068
Exact Mass	102.068
XLogP3	None
XLogP3-AA	1.5
Compound Is Canonicalized	True
Formal Charge	0
Heavy Atom Count	7
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+	0.9853
Human Intestinal Absorption	HIA+	0.9967
Caco-2 Permeability	Caco2+	0.7287
P-glycoprotein Substrate	Non-substrate	0.8094
P-glycoprotein Inhibitor	Non-inhibitor	0.8373
P-glycoprotein Inhibitor	Non-inhibitor	0.9330
Renal Organic Cation Transporter	Non-inhibitor	0.9402
Distribution
Subcellular localization	Mitochondria	0.6696
Metabolism
CYP450 2C9 Substrate	Non-substrate	0.8644
CYP450 2D6 Substrate	Non-substrate	0.9240
CYP450 3A4 Substrate	Non-substrate	0.7047
CYP450 1A2 Inhibitor	Non-inhibitor	0.7038
CYP450 2C9 Inhibitor	Non-inhibitor	0.9248
CYP450 2D6 Inhibitor	Non-inhibitor	0.9453
CYP450 2C19 Inhibitor	Non-inhibitor	0.9064
CYP450 3A4 Inhibitor	Non-inhibitor	0.9723
CYP Inhibitory Promiscuity	Low CYP Inhibitory Promiscuity	0.8741
Excretion
Toxicity
Human Ether-a-go-go-Related Gene Inhibition	Weak inhibitor	0.9593
Human Ether-a-go-go-Related Gene Inhibition	Non-inhibitor	0.9506
AMES Toxicity	Non AMES toxic	0.9566
Carcinogens	Carcinogens	0.7820
Fish Toxicity	Low FHMT	0.5958
Tetrahymena Pyriformis Toxicity	Low TPT	0.9184
Honey Bee Toxicity	High HBT	0.8427
Biodegradation	Ready biodegradable	0.9489
Acute Oral Toxicity	IV	0.6457
Carcinogenicity (Three-class)	Non-required	0.5402

From admetSAR

ADMET Predicted Profile --- Regression

Model	Value	Unit
Absorption
Aqueous solubility	-0.1379	LogS
Caco-2 Permeability	1.2133	LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity	1.0360	LD50, mol/kg
Fish Toxicity	2.8274	pLC50, mg/L
Tetrahymena Pyriformis Toxicity	-1.3234	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).