ethyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate

• ChemBase ID: 110152
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: CCOC(=O)C1C(C=C(C)C)C1(C)C
• Canonical SMILES: CCOC(=O)C1C(C1(C)C)C=C(C)C
• InChI: InChI=1S/C12H20O2/c1-6-14-11(13)10-9(7-8(2)3)12(10,4)5/h7,9-10H,6H2,1-5H3
• InChIKey: VIMXTGUGWLAOFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropane-1-carboxylate
• IUPAC Traditional name: ethyl chrysanthemate
• Synonyms: ethyl 2,2-dimethyl-3-(2-methylprop-1-en-1-yl)cyclopropanecarboxylate; 2,2-Dimethyl-3-(1-isobutenyl)cyclopropane-1-carboxylic acid ethyl ester; Chrysanthemum monocarboxylic acid ethyl ester; Ethyl chrysanthemate; Ethyl 2,2-dimethyl-3-(1-isobutenyl)cyclopropane-1-carboxylate; CHRYSANTHEMUM MONOCARBOXYLIC ACID ETHYL ESTER; 2,2-二甲基-3-(2-甲基-1-丙烯基)环丙烷-1-羧酸乙酯; 除虫菊一羧酸乙酯; 菊酸乙酯

Database IDs

• CAS Number: 97-41-6
• EC Number: 202-579-7
• MDL Number: MFCD00001304
• Beilstein Number: 2045740
• PubChem SID: 24847833; 24902026; 162096367
• PubChem CID: 7334

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7038147
• LogD (pH = 7.4): 2.7038147
• Log P: 2.7038147
• Molar Refractivity: 57.7335 cm^3
• Polarizability: 22.62521 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 112 °C/10 mmHg(lit.); 112°C/10mm
• Flash Point: 183.2 °F; 84 °C; 84°C(183°F)
• Density: 0.906; 0.906 g/mL at 25 °C(lit.)
• Refractive Index: 1.4615; n20/D 1.461(lit.)
• Organoleptic: wine-like; ethereal; herbaceous; sweet

Safety Information

• RTECS: GZ1727000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 23-26-37-60; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227-H303
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥95%; 95%
• Description: 2 Isomers
• Empirical Formula (Hill Notation): C12H20O2
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 128198

Packaging
100 g in glass bottle

Sigma Aldrich - W506109

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum