(1S,8R)-4,10-dioxapentacyclo[6.3.1.02,7.03,5.09,11]dodecane

• ChemBase ID: 151384
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: C1[C@@H]2C3CC4C(C3[C@H]1C1C2O1)O4
• Canonical SMILES: O1C2C1C1C(C2)[C@H]2C[C@@H]1C1C2O1
• InChI: InChI=1S/C10H12O2/c1-4-3-2-6-10(11-6)7(3)5(1)9-8(4)12-9/h3-10H,1-2H2/t3?,4-,5+,6?,7?,8?,9?,10?/m1/s1
• InChIKey: BQQUFAMSJAKLNB-CNHCLJDLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,8R)-4,10-dioxapentacyclo[6.3.1.0^2,^7.0^3,^5.0^9,^1^1]dodecane
• IUPAC Traditional name: (1S,8R)-4,10-dioxapentacyclo[6.3.1.0^2,^7.0^3,^5.0^9,^1^1]dodecane
• Synonyms: Dicyclopentadiene diepoxide; Dicyclopentadiene dioxide, mixture of endo and exo isomers; 二环戊二烯环氧化物; 二氧化双环戊二烯(内型和外型异构体混合物）

Database IDs

• CAS Number: 81-21-0
• EC Number: 201-334-1
• MDL Number: MFCD00077209
• PubChem SID: 162245538; 24894187
• PubChem CID: 71311514

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.52206063
• LogD (pH = 7.4): 0.52206063
• Log P: 0.52206063
• Molar Refractivity: 41.0068 cm^3
• Polarizability: 16.910316 Å^3
• Polar Surface Area: 25.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 185-189 °C(lit.)

Safety Information

• RTECS: PB9625200
• European Hazard Symbols: Harmful (Xn)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H319
• GHS Precautionary statements: P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H12O2

DETAILS

Sigma Aldrich - D81009

Packaging
5 g in glass bottle