(5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

• ChemBase ID: 105177
• Molecular Formular: C22H26O3
• Molecular Mass: 338.44004
• Monoisotopic Mass: 338.18819469
• SMILES: CC(=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C)C
• Canonical SMILES: CC(=CC1C(C1(C)C)C(=O)OCc1coc(c1)Cc1ccccc1)C
• InChI: InChI=1S/C22H26O3/c1-15(2)10-19-20(22(19,3)4)21(23)25-14-17-12-18(24-13-17)11-16-8-6-5-7-9-16/h5-10,12-13,19-20H,11,14H2,1-4H3
• InChIKey: VEMKTZHHVJILDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-benzylfuran-3-yl)methyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate
• IUPAC Traditional name: for-syn
• Synonyms: RESMETHRIN; Resmethrin; 苄蚨菊酯

Database IDs

• CAS Number: 10453-86-8
• EC Number: 233-940-7
• MDL Number: MFCD00041806
• Beilstein Number: 1626510
• PubChem SID: 162092316; 24869198
• PubChem CID: 5053

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.067613
• LogD (pH = 7.4): 5.067613
• Log P: 5.067613
• Molar Refractivity: 99.8796 cm^3
• Polarizability: 38.600327 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 43-48 °C (109-118 °F) (Commercial product)
• Boiling Point: Very high
• Density: 0.958-0.968 at 20 °C (water = 1) (12)
• Vapor Pressure: 0.0015 mPa at 30 °C

Safety Information

• Storage Condition: -20°C
• RTECS: GZ1310000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-50/53; R:22-50/53
• Safety Statements: 60-61; S:60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C22H26O3

DETAILS

MP Biomedicals - 02158990

Mixture of isomers
A class Type I pyrethrin that is weakly active and acts as a "negative" control for the inhibition of calcineurin (protein phosphatase 2B) by Type II pyrethrins.

Sigma Aldrich - 45655

Legal Information
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