1-methoxycyclohexa-1,4-diene

• ChemBase ID: 78042
• Molecular Formular: C7H10O
• Molecular Mass: 110.1537
• Monoisotopic Mass: 110.07316494
• SMILES: O(C1=CCC=CC1)C
• Canonical SMILES: COC1=CCC=CC1
• InChI: InChI=1S/C7H10O/c1-8-7-5-3-2-4-6-7/h2-3,6H,4-5H2,1H3
• InChIKey: RGXIXVNKYUAKHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methoxycyclohexa-1,4-diene
• IUPAC Traditional name: 1-methoxycyclohexa-1,4-diene
• Synonyms: 1-Methoxycyclohexa-1,4-diene, tech; 2,5-Dihydroanisole; 1-Methoxy-1,4-cyclohexadiene; 2,5-二氢苯甲醚; 1-甲氧基-1,4-环己二烯

Database IDs

• CAS Number: 2886-59-1
• EC Number: 220-747-8
• MDL Number: MFCD00001536
• Beilstein Number: 1925467
• PubChem SID: 24852803; 162042876
• PubChem CID: 76156

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: 148-150 °C(lit.); 148-150°C
• Flash Point: 36 °C; 36°C; 96.8 °F
• Density: 0.94; 0.94 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.475(lit.)

Safety Information

• Storage Warning: Flammable
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• Safety Statements: 16
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• 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: 85%
• Grade: technical grade
• Empirical Formula (Hill Notation): C7H10O

DETAILS

Sigma Aldrich - 216151

Packaging
25 g in glass bottle