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2-Butyl-2-butenal

Odors

Receptor Interaction

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

Odor Profile

Strength: medium

General Information

Common Name: 2-Butyl-2-butenal
IUPAC Name: (2Z)-2-ethylidenehexanal
Molecular Formula: C8H14O
SMILES: CCCCC(=CC)C=O
Inchi: 1S/C8H14O/c1-3-5-6-8(4-2)7-9/h4,7H,3,5-6H2,1-2H3/b8-4-
Inchi Key: RAPHJZMCZKGDSB-YWEYNIOJSA-N
Cas No: 25409-08-9

Functional Group

Aldehydes
Alkene

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 1
Veber Violations 0
Egan Violations 0
Muegge Violations 2

Cross References

PubChem: 6540477
Zinc: ZINC34114939
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 126.20
Mass (g/mol) 126.104
Molar Refractivity 40.30
Net Charge
HBD
HBA 1
Rt Bonds 4
Rings
TPSA 17.07
Hetero Atoms 1
Heavy Atoms 9
Aromatic Heavy Atoms 0
Melting Point (°C)
Boiling Point (°C@760.00mm Hg) 182.00 to 183.00
Vapor Pressure (mmHg@25.00 °C) 0.805
Vapor Density (Air =1)
Fraction Csp3 0.62
LogP 2.322
iLOGP 2.17
XLOGP3 2.44
WLOGP 2.32
MLOGP 1.97
ESOL Log S -1.90
ESOL Solubility (mg/ml) 1.6
ESOL Solubility (mol/l) 0.013
ESOL Class: esol_class Very soluble
Ali Log S -2.44
Ali Solubility (mg/ml) 0.46
Ali Solubility (mol/l) 0
Ali Class Soluble
Silicos-IT LogSw -1.87
Silicos-IT Solubility (mg/ml) 1.72
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) -5.34
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.582
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.989
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