(1,1-dimethoxypropan-2-yl)benzene

• ChemBase ID: 135425
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: CC(c1ccccc1)C(OC)OC
• Canonical SMILES: COC(C(c1ccccc1)C)OC
• InChI: InChI=1S/C11H16O2/c1-9(11(12-2)13-3)10-7-5-4-6-8-10/h4-9,11H,1-3H3
• InChIKey: UFOUDYPOSJJEDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1,1-dimethoxypropan-2-yl)benzene
• IUPAC Traditional name: (1,1-dimethoxypropan-2-yl)benzene
• Synonyms: 1,1-Dimethoxy-2-phenylpropane; Hydratropic aldehyde dimethyl acetal; 2-Phenylpropionaldehyde dimethyl acetal; β-苯丙醛二甲缩醛; 1,1-二甲氧基-2-苯基丙烷; 龙葵醛二甲醇缩醛

Database IDs

• CAS Number: 90-87-9
• EC Number: 202-022-8
• MDL Number: MFCD00008860
• PubChem SID: 162229699; 24901376
• PubChem CID: 62336
• FEMA ID: 2888
• Council of Europe Number: 2017
• Flavis Number: 6.03

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6672084
• LogD (pH = 7.4): 2.6672084
• Log P: 2.6672084
• Molar Refractivity: 52.688 cm^3
• Polarizability: 20.840952 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 100-101 °C/12 mmHg(lit.)
• Flash Point: 197.6 °F; 92 °C
• Density: 0.992 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.493(lit.)
• Organoleptic: spicy; earthy; walnut

Safety Information

• RTECS: MU6480000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Regulation Compliance: FCC

Product Information

• Purity: ≥97%; 99%
• Linear Formula: CH3CH(C6H5)CH(OCH3)2

DETAILS

Sigma Aldrich - W288802

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum