1,4-bis[(ethenyloxy)methyl]cyclohexane

• ChemBase ID: 144953
• Molecular Formular: C12H20O2
• Molecular Mass: 196.286
• Monoisotopic Mass: 196.14632988
• SMILES: C=COCC1CCC(CC1)COC=C
• Canonical SMILES: C=COCC1CCC(CC1)COC=C
• InChI: InChI=1S/C12H20O2/c1-3-13-9-11-5-7-12(8-6-11)10-14-4-2/h3-4,11-12H,1-2,5-10H2
• InChIKey: DQNSRQYYCSXZDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-bis[(ethenyloxy)methyl]cyclohexane
• IUPAC Traditional name: 1,4-bis[(ethenyloxy)methyl]cyclohexane
• Synonyms: 1,4-Cyclohexanedimethanol divinyl ether, mixture of isomers; 1,4-环己烷二甲醇二乙烯醚（异构体混合物）

Database IDs

• CAS Number: 17351-75-6
• EC Number: 413-370-7
• MDL Number: MFCD00080497
• PubChem SID: 24865361; 162239165
• PubChem CID: 3437285

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.8196023
• LogD (pH = 7.4): 2.8196023
• Log P: 2.8196023
• Molar Refractivity: 57.2934 cm^3
• Polarizability: 23.007622 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 126 °C/14 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.919 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.472(lit.)

Safety Information

• RTECS: GV5170000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi)
• UN Number: 3082
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 43-51/53
• Safety Statements: 24-37-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H317-H411
• GHS Precautionary statements: P273-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 3082 9/PG 3

Product Information

• Purity: 98%
• Linear Formula: C6H10(CH2OCH=CH2)2

DETAILS

Sigma Aldrich - 406171

Packaging
100, 500 mL in poly bottle