OlfactionBase: A repository of Odors, Odorants, Olfactory Receptors and related information
  1. Home
  2. Odorants

trans-2-Hexenyl butyrate

Odors

Receptor Interaction

No receptors available
Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium

General Information

Common Name: trans-2-Hexenyl butyrate
IUPAC Name: [(E)-hex-2-enyl] butanoate
Molecular Formula: C9H16O2
SMILES: CCCC=CCOC(=O)CCC
Inchi: 1S/C10H18O2/c1-3-5-6-7-9-12-10(11)8-4-2/h6-7H,3-5,8-9H2,1-2H3/b7-6+
Inchi Key: PCGACKLJNBBQGM-VOTSOKGWSA-N
Cas No: 53398-83-7

Functional Group

Alkene
Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 5352461
Zinc: ZINC2384561
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 156.22
Mass (g/mol) 170.131
Molar Refractivity 46.19
Net Charge
HBD
HBA 2
Rt Bonds 6
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 11
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 191.00 to 193.00
Vapor Pressure (mmHg@25.00 °C) 0.137
Vapor Density (Air =1) >1
Fraction Csp3 0.67
LogP 2.686
iLOGP 2.76
XLOGP3 2.44
WLOGP 2.30
MLOGP 2.17
ESOL Log S -1.95
ESOL Solubility (mg/ml) 1.75
ESOL Solubility (mol/l) 0.011
ESOL Class: esol_class Very soluble
Ali Log S -2.64
Ali Solubility (mg/ml) 0.36
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.04
Silicos-IT Solubility (mg/ml) 1.43
Silicos-IT Solubility (mol/l) 0.01
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.52
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.726
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 2.044
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Non-required
Eye Irritation 1
Hepatotoxicity 0
Androgen Receptor Binding 0
Aromatase Binding 0
Estrogen Receptor Binding 0
Glucocorticoid Receptor Binding 0
Thyroid Receptor Binding 0
BRCP inhibitor 0
BSEP inhibitor 0
OATP1B1 inhibitor 1
OATP1B3 inhibitor 1
OATP2B1 inhibitor 0
OCT1 inhibitor 0
OCT2 inhibitor 0