(1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

• ChemBase ID: 158242
• Molecular Formular: C19H26O3
• Molecular Mass: 302.40794
• Monoisotopic Mass: 302.18819469
• SMILES: CC1=C(C(=O)C[C@@H]1OC(=O)[C@@H]1[C@H](C1(C)C)C=C(C)C)CC=C
• Canonical SMILES: C=CCC1=C(C)[C@H](CC1=O)OC(=O)[C@@H]1[C@H](C1(C)C)C=C(C)C
• InChI: InChI=1S/C19H26O3/c1-7-8-13-12(4)16(10-15(13)20)22-18(21)17-14(9-11(2)3)19(17,5)6/h7,9,14,16-17H,1,8,10H2,2-6H3/t14-,16+,17+/m1/s1
• InChIKey: ZCVAOQKBXKSDMS-PVAVHDDUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S)-2-methyl-4-oxo-3-(prop-2-en-1-yl)cyclopent-2-en-1-yl (1R,3R)-2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate
• IUPAC Traditional name: trans-(+)-allethrin
• Synonyms: Esbiol; 生物烯丙菊酯

Database IDs

• CAS Number: 28434-00-6
• EC Number: 249-013-5
• PubChem SID: 24868957; 162252378
• PubChem CID: 62829

CALCULATED PROPERTIES

• Acid pKa: 18.088175
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.0561905
• LogD (pH = 7.4): 4.0561905
• Log P: 4.0561905
• Molar Refractivity: 88.71 cm^3
• Polarizability: 34.379314 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 120 °C; 248 °F

Safety Information

• RTECS: GZ1472000
• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 20/22-50/53
• Safety Statements: 36-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H332-H410
• GHS Precautionary statements: P273-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3082 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C19H26O3

DETAILS

Sigma Aldrich - 45470

Legal Information
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