1,1-dimethoxynon-2-en-4-ol

• ChemBase ID: 154527
• Molecular Formular: C11H22O3
• Molecular Mass: 202.29058
• Monoisotopic Mass: 202.15689456
• SMILES: CCCCCC(/C=C/C(OC)OC)O
• Canonical SMILES: CCCCCC(/C=C/C(OC)OC)O
• InChI: InChI=1S/C11H22O3/c1-4-5-6-7-10(12)8-9-11(13-2)14-3/h8-12H,4-7H2,1-3H3
• InChIKey: ATGIHMSJAARJTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethoxynon-2-en-4-ol
• IUPAC Traditional name: 1,1-dimethoxynon-2-en-4-ol
• Synonyms: (E)-4-Hydroxynonenal-dimethylacetal; 4-HNE-DMA; HNE-DMA

Database IDs

• MDL Number: MFCD07370138
• PubChem SID: 24724506; 162248666
• PubChem CID: 14159264

CALCULATED PROPERTIES

• Acid pKa: 14.877021
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.513369
• LogD (pH = 7.4): 2.513369
• Log P: 2.513369
• Molar Refractivity: 58.1503 cm^3
• Polarizability: 22.752058 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: hexane solution
• Flash Point: -14.8 °F; -26 °C

Safety Information

• European Hazard Symbols: Flammable (F); Nature polluting (N); Harmful (Xn)
• UN Number: 1208
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-38-48/20-51/53-62-65-67
• Safety Statements: 16-36/37-61-62
• GHS Pictograms: GHS02; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H315-H336-H361f-H373-H411
• GHS Precautionary statements: P210-P261-P273-P281-P301 + P310-P331
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1208 3/PG 2
• Storage Temperature: -20°C

Product Information

• Purity: ≥85% (GC)
• Shipped in: dry ice
• Empirical Formula (Hill Notation): C11H22O3

DETAILS

Sigma Aldrich - H9538

Biochem/physiol Actions
Stable form of HNE; toxic second messenger of free radicals.