1-methoxycyclohexa-1,3-diene

• ChemBase ID: 112477
• Molecular Formular: C7H10O
• Molecular Mass: 110.1537
• Monoisotopic Mass: 110.07316494
• SMILES: COC1=CC=CCC1
• Canonical SMILES: COC1=CC=CCC1
• InChI: InChI=1S/C7H10O/c1-8-7-5-3-2-4-6-7/h2-3,5H,4,6H2,1H3
• InChIKey: LNRUJSUKKBJFOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxycyclohexa-1,3-diene
• IUPAC Traditional name: 1-methoxycyclohexa-1,3-diene
• Synonyms: 1-METHOXY-1,3-CYCLOHEXADIENE; 2,3-Dihydroanisole; 1-Methoxy-1,3-cyclohexadiene; 2,3-二氢苯甲醚; 1-甲氧基-1,3-环己二烯

Database IDs

• CAS Number: 2161-90-2
• EC Number: 218-483-3
• MDL Number: MFCD00001533
• PubChem SID: 24852997; 162097754
• PubChem CID: 75098

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2296417
• LogD (pH = 7.4): 1.2296417
• Log P: 1.2296417
• Molar Refractivity: 36.6367 cm^3
• Polarizability: 13.1115055 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 40 °C/15 mmHg(lit.)
• Flash Point: 27 °C; 80.6 °F
• Density: 0.929 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.488(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-20/21/22
• Safety Statements: 16-33-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 65%
• Grade: technical grade
• Empirical Formula (Hill Notation): C7H10O

DETAILS

MP Biomedicals - 05224260

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 217166

Application
Useful Diels-Alder diene.
Packaging
5 g in glass bottle