2-(3-bromopropyl)-5,5-dimethyl-1,3-dioxane

• ChemBase ID: 134450
• Molecular Formular: C9H17BrO2
• Molecular Mass: 237.13408
• Monoisotopic Mass: 236.04119178
• SMILES: CC1(COC(OC1)CCCBr)C
• Canonical SMILES: BrCCCC1OCC(CO1)(C)C
• InChI: InChI=1S/C9H17BrO2/c1-9(2)6-11-8(12-7-9)4-3-5-10/h8H,3-7H2,1-2H3
• InChIKey: XRPHKETWWXGCAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-bromopropyl)-5,5-dimethyl-1,3-dioxane
• IUPAC Traditional name: 2-(3-bromopropyl)-5,5-dimethyl-1,3-dioxane
• Synonyms: 4-Bromobutyraldehyde neopentylglycol acetal; 2-(3-Bromopropyl)-5,5-dimethyl-1,3-dioxane; 4-溴丁醛新戊二醇缩醛; 2-(3-溴丙基)-5,5-二甲基-1,3-二氧杂环己烷

Database IDs

• CAS Number: 108808-09-9
• MDL Number: MFCD00055372
• Beilstein Number: 4857930
• PubChem SID: 162228726
• PubChem CID: 3528570

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.462168
• LogD (pH = 7.4): 2.462168
• Log P: 2.462168
• Molar Refractivity: 52.3965 cm^3
• Polarizability: 20.72531 Å^3
• Polar Surface Area: 18.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 78-80 °C/0.3 mmHg(lit.)
• Flash Point: 115 °C; 239 °F
• Density: 1.266 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.474

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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: ≥98.0% (GC)
• Grade: technical
• Empirical Formula (Hill Notation): C9H17BrO2