(2E)-1,1-diethoxyhex-2-ene

• ChemBase ID: 110645
• Molecular Formular: C10H20O2
• Molecular Mass: 172.2646
• Monoisotopic Mass: 172.14632988
• SMILES: CCC/C=C/C(OCC)OCC
• Canonical SMILES: CCC/C=C/C(OCC)OCC
• InChI: InChI=1S/C10H20O2/c1-4-7-8-9-10(11-5-2)12-6-3/h8-10H,4-7H2,1-3H3
• InChIKey: WMQKYHTZGYIHHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1,1-diethoxyhex-2-ene; 1,1-diethoxyhex-2-ene
• IUPAC Traditional name: (2E)-1,1-diethoxyhex-2-ene; 1,1-diethoxyhex-2-ene
• Synonyms: 2-Hexenal diethyl acetal, predominantly trans; trans-2-HEXENAL DIETHYLACETAL; 2-己烯醛二乙缩醛，主要为反式

Database IDs

• CAS Number: 67746-30-9; 54306-00-2
• EC Number: 259-086-5
• MDL Number: MFCD00009472
• PubChem SID: 24856761; 162096953
• PubChem CID: 5365137

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.12409
• LogD (pH = 7.4): 3.12409
• Log P: 3.12409
• Molar Refractivity: 52.329 cm^3
• Polarizability: 20.291527 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 95-98 °C/35 mmHg(lit.)
• Flash Point: 145.4 °F; 63 °C
• Density: 0.848 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.421(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3CH2CH2CH=CHCH(OC2H5)2

DETAILS

MP Biomedicals - 05215809

MP Biomedicals Rare Chemical collection