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Linalyl isobutyrate

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: Linalyl isobutyrate
IUPAC Name: 3,7-dimethylocta-1,6-dien-3-yl 2-methylpropanoate
Molecular Formula: C14H24O2
SMILES: CC(C)C(=O)OC(C)(CCC=C(C)C)C=C
Inchi: 1S/C14H24O2/c1-7-14(6,10-8-9-11(2)3)16-13(15)12(4)5/h7,9,12H,1,8,10H2,2-6H3
Inchi Key: JZIARAQCPRDGAC-UHFFFAOYSA-N
Cas No: 78-35-3

Functional Group

Acid
Alkene
Esters

Drug Likeness

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

Cross References

PubChem: 6532
Zinc: ZINC1677813
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 224.34
Mass (g/mol) 224.178
Molar Refractivity 69.79
Net Charge
HBD
HBA 2
Rt Bonds 7
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 16
Aromatic Heavy Atoms 0
Melting Point (°C) <25
Boiling Point (°C@760.00mm Hg) 228.00 to 230.00
Vapor Pressure (mmHg@25.00 °C) 0.012
Vapor Density (Air =1)
Fraction Csp3 0.64
LogP 3.877
iLOGP 3.51
XLOGP3 4.97
WLOGP 3.88
MLOGP 3.48
ESOL Log S -3.90
ESOL Solubility (mg/ml) 0.028
ESOL Solubility (mol/l) 0
ESOL Class: esol_class Soluble
Ali Log S -5.26
Ali Solubility (mg/ml) 0
Ali Solubility (mol/l) 0
Ali Class Moderately soluble
Silicos-IT LogSw -2.96
Silicos-IT Solubility (mg/ml) 0.25
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) -4.14
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.683
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 1
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.457
Carcinogenicity (Binary) 0
Carcinogenicity (Trinary) Warning
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