2-ethyl-2-[(prop-2-en-1-yloxy)methyl]propane-1,3-diol

• ChemBase ID: 145284
• Molecular Formular: C9H18O3
• Molecular Mass: 174.23742
• Monoisotopic Mass: 174.12559444
• SMILES: CCC(CO)(CO)COCC=C
• Canonical SMILES: C=CCOCC(CO)(CO)CC
• InChI: InChI=1S/C9H18O3/c1-3-5-12-8-9(4-2,6-10)7-11/h3,10-11H,1,4-8H2,2H3
• InChIKey: LZDXRPVSAKWYDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-2-[(prop-2-en-1-yloxy)methyl]propane-1,3-diol
• IUPAC Traditional name: 2-ethyl-2-[(prop-2-en-1-yloxy)methyl]propane-1,3-diol
• Synonyms: 2-(Allyloxymethyl)-2-ethyl-1,3-propanediol; Trimethylolpropane allyl ether; 2-(烯丙氧基甲基)-2-乙基-1,3-丙二醇; 三羟甲基丙烷烯丙醚

Database IDs

• CAS Number: 682-11-1
• EC Number: 211-662-7
• MDL Number: MFCD00046753
• PubChem SID: 24866060; 162239492
• PubChem CID: 12683

CALCULATED PROPERTIES

• Acid pKa: 14.669029
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.36112964
• LogD (pH = 7.4): 0.3611296
• Log P: 0.36112964
• Molar Refractivity: 48.4679 cm^3
• Polarizability: 19.00328 Å^3
• Polar Surface Area: 49.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 160 °C/33 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.01 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.467(lit.)

Safety Information

• RTECS: KM8800000
• 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: 98%
• Linear Formula: H2C=CHCH2OCH2C(C2H5)(CH2OH)2

DETAILS

Sigma Aldrich - 416118

Packaging
500 mL in glass bottle