1,4,9,12-tetraoxadispiro[4.2.48.25]tetradecane

• ChemBase ID: 144863
• Molecular Formular: C10H16O4
• Molecular Mass: 200.23164
• Monoisotopic Mass: 200.10485899
• SMILES: C1CC2(CCC31OCCO3)OCCO2
• Canonical SMILES: C1COC2(O1)CCC1(CC2)OCCO1
• InChI: InChI=1S/C10H16O4/c1-2-10(13-7-8-14-10)4-3-9(1)11-5-6-12-9/h1-8H2
• InChIKey: YSMVSEYPOBXSOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4,9,12-tetraoxadispiro[4.2.4^8.2^5]tetradecane
• IUPAC Traditional name: 1,4,9,12-tetraoxadispiro[4.2.4^8.2^5]tetradecane
• Synonyms: 1,4,9,12-Tetraoxadispiro[4.2.4.2]tetradecane; 1,4-Cyclohexanedione bis(ethylene ketal); 1,4-Cyclohexanedione bis(ethylene acetal); 1,4,9,12-四氧二杂螺[4.2.4.2]十四烷; 1,4-环己二酮双乙二醇二缩酮; 1,4-环己二酮双(乙烯乙缩醛)

Database IDs

• CAS Number: 183-97-1
• MDL Number: MFCD00010851
• PubChem SID: 162239075; 24857997
• PubChem CID: 135986

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.82925713
• LogD (pH = 7.4): 0.82925713
• Log P: 0.82925713
• Molar Refractivity: 49.388 cm^3
• Polarizability: 19.80442 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79-80 °C(lit.); 79-80°C
• Boiling Point: 75-85 °C/0.5 mmHg(lit.); 75-85°C/0.5mm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C10H16O4

DETAILS

Sigma Aldrich - 298743

Packaging
10 g in glass bottle