2,2-bis[(prop-2-en-1-yloxy)methyl]butan-1-ol

• ChemBase ID: 144956
• Molecular Formular: C12H22O3
• Molecular Mass: 214.30128
• Monoisotopic Mass: 214.15689456
• SMILES: CCC(CO)(COCC=C)COCC=C
• Canonical SMILES: C=CCOCC(COCC=C)(CO)CC
• InChI: InChI=1S/C12H22O3/c1-4-7-14-10-12(6-3,9-13)11-15-8-5-2/h4-5,13H,1-2,6-11H2,3H3
• InChIKey: BDKDHWOPFRTWPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-bis[(prop-2-en-1-yloxy)methyl]butan-1-ol
• IUPAC Traditional name: 2,2-bis[(prop-2-en-1-yloxy)methyl]butan-1-ol
• Synonyms: 2,2-Bis(allyloxymethyl)-1-butanol; Trimethylolpropane diallyl ether; 2,2-双(烯丙氧基甲基)-1-丁醇; 三羟甲基丙烷二烯丙基醚

Database IDs

• CAS Number: 682-09-7
• EC Number: 211-661-1
• MDL Number: MFCD00035791
• PubChem SID: 24866061; 162239168
• PubChem CID: 61196

CALCULATED PROPERTIES

• Acid pKa: 14.9695635
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7355059
• LogD (pH = 7.4): 1.7355059
• Log P: 1.7355059
• Molar Refractivity: 62.3818 cm^3
• Polarizability: 24.350752 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135 °C/13 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.955 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.458(lit.)

Safety Information

• RTECS: TY6667000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 90%
• Linear Formula: C2H5C(CH2OCH2CH=CH2)2CH2OH

DETAILS

Sigma Aldrich - 416126

Other Notes
remainder monoethers and triethers
Packaging
1 L in glass bottle
250 mL in glass bottle