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trans-2-Hexenyl acetate

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 acetate
IUPAC Name: [(E)-hex-2-enyl] acetate
Molecular Formula: C10H18O3S
SMILES: CCCC=CCOC(=O)C
Inchi: 1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h5-6H,3-4,7H2,1-2H3/b6-5+
Inchi Key: HRHOWZHRCRZVCU-AATRIKPKSA-N
Cas No: 2497-18-9

Functional Group

Esters

Drug Likeness

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

Cross References

PubChem: 2733294
Zinc: ZINC2036101
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 218.31
Mass (g/mol) 142.099
Molar Refractivity 59.26
Net Charge
HBD
HBA 3
Rt Bonds 8
Rings
TPSA 68.67
Hetero Atoms 2
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 165.00 to 166.00
Vapor Pressure (mmHg@25.00 °C) 1.868
Vapor Density (Air =1) >1
Fraction Csp3 0.80
LogP 1.906
iLOGP 2.53
XLOGP3 2.22
WLOGP 2.39
MLOGP 1.59
ESOL Log S -2.06
ESOL Solubility (mg/ml) 1.88
ESOL Solubility (mol/l) 0.009
ESOL Class: esol_class Soluble
Ali Log S -3.30
Ali Solubility (mg/ml) 0.11
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -2.46
Silicos-IT Solubility (mg/ml) 0.75
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.06
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.633
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.741
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