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2-Methylallyl butyrate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Methylallyl butyrate
IUPAC Name: 2-methylprop-2-enyl butanoate
Molecular Formula: C13H12O3
SMILES: CCCC(=O)OCC(=C)C
Inchi: 1S/C8H14O2/c1-4-5-8(9)10-6-7(2)3/h2,4-6H2,1,3H3
Inchi Key: AHRIFIYGSJEEKU-UHFFFAOYSA-N
Cas No: 7149-29-3

Functional Group

Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 251530
Zinc: ZINC1697408
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 216.23
Mass (g/mol) 142.099
Molar Refractivity 59.28
Net Charge
HBD
HBA 3
Rt Bonds 5
Rings
TPSA 39.44
Hetero Atoms 2
Heavy Atoms 16
Aromatic Heavy Atoms 11
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 168.00 
Vapor Pressure (mmHg@25.00 °C) 1.47
Vapor Density (Air =1)
Fraction Csp3 0.15
LogP 1.906
iLOGP 2.55
XLOGP3 3.11
WLOGP 2.68
MLOGP 1.92
ESOL Log S -3.32
ESOL Solubility (mg/ml) 0.104
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -3.61
Ali Solubility (mg/ml) 0.05
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -4.63
Silicos-IT Solubility (mg/ml) 0.01
Silicos-IT Solubility (mol/l) 0
Silicos-IT Class Moderately soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.41
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.33
CYP1A2 Inhibitor 1
CYP2C19 Inhibitor 1
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.761
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