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6-Methyloctanal

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 6-Methyloctanal
IUPAC Name: 6-methyloctanal
Molecular Formula: C9H12O5
SMILES: CCC(C)CCCCC=O
Inchi: 1S/C9H18O/c1-3-9(2)7-5-4-6-8-10/h8-9H,3-7H2,1-2H3
Inchi Key: ANZKSSJWPUCGOP-UHFFFAOYSA-N
Cas No: 30689-75-9

Functional Group

Aldehydes

Drug Likeness

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

Cross References

PubChem: 14297102
Zinc: ZINC34266242
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 200.19
Mass (g/mol) 142.136
Molar Refractivity 46.83
Net Charge
HBD
HBA 5
Rt Bonds 4
Rings
TPSA 61.83
Hetero Atoms 1
Heavy Atoms 14
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 182.00 to 184.00
Vapor Pressure (mmHg@25.00 °C) 0.759
Vapor Density (Air =1)
Fraction Csp3 0.56
LogP 2.792
iLOGP 2.36
XLOGP3 1.56
WLOGP 1.38
MLOGP -0.47
ESOL Log S -1.80
ESOL Solubility (mg/ml) 3.17
ESOL Solubility (mol/l) 0.016
ESOL Class: esol_class Very soluble
Ali Log S -2.47
Ali Solubility (mg/ml) 0.68
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.36
Silicos-IT Solubility (mg/ml) 8.74
Silicos-IT Solubility (mol/l) 0.04
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -6.41
Bioavailability Score 0.85
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 1.051
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.707
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