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Butyl formate

Odors

Receptor Interaction

Image
2D Structure
3D Conformer
image of chemical
 

Odor Profile

Strength: medium
Evidences:

19261596

Saito H, Chi Q, Zhuang H, Matsunami H, Mainland JD. Odor coding by a Mammalian receptor repertoire. Sci Signal. 2009 Mar 3;2(60):ra9. doi: 10.1126/scisignal.2000016.

General Information

Common Name: Butyl formate
IUPAC Name: butyl formate
Molecular Formula: C5H10O2
SMILES: CCCCOC=O
Inchi: 1S/C5H10O2/c1-2-3-4-7-5-6/h5H,2-4H2,1H3
Inchi Key: NMJJFJNHVMGPGM-UHFFFAOYSA-N
Cas No: 592-84-7

Functional Group

Esters

Drug Likeness

Name Value
Lipinski Violations 0
Ghose Violations 3
Veber Violations 0
Egan Violations 0
Muegge Violations 1

Cross References

PubChem: 11614
Zinc: ZINC1867147
OdoRactor: View
TGSC: View

Physicochemical properties

Name Value
Molecular Weight (g/mol) 102.13
Mass (g/mol) 102.068
Molar Refractivity 27.82
Net Charge
HBD
HBA 2
Rt Bonds 4
Rings
TPSA 26.30
Hetero Atoms 2
Heavy Atoms 7
Aromatic Heavy Atoms 0
Melting Point (°C) -91.5
Boiling Point (°C@760.00mm Hg) 106.1
Vapor Pressure (mmHg@25.00 °C) 28.9
Vapor Density (Air =1)
Fraction Csp3 0.80
LogP 0.96
iLOGP 1.80
XLOGP3 1.38
WLOGP 0.96
MLOGP 0.89
ESOL Log S -1.08
ESOL Solubility (mg/ml) 8.52
ESOL Solubility (mol/l) 0.083
ESOL Class: esol_class Very soluble
Ali Log S -1.54
Ali Solubility (mg/ml) 2.98
Ali Solubility (mol/l) 0.03
Ali Class Very soluble
Silicos-IT LogSw -1.09
Silicos-IT Solubility (mg/ml) 8.21
Silicos-IT Solubility (mol/l) 0.08
Silicos-IT Class Soluble

Pharmacokinetic profile

Name Value
GI Absorption High
BBB Permeable 1
PgP Substrate 0
Log Kp (cm/s) -5.94
Bioavailability Score 0.55
Caco2 1
Human Intestinal Absorption 1
Plasm Protein Binding 0.903
CYP1A2 Inhibitor 0
CYP2C19 Inhibitor 0
CYP2C9 Inhibitor 0
CYP2D6 inhibitor 0
CYP3A4 inhibitor 0
Ames mutagenesis 0
Acute Oral Toxicity 1.489
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