3,4-dimethyl (1R,2R,5S,6S)-tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate

• ChemBase ID: 137878
• Molecular Formular: C13H14O4
• Molecular Mass: 234.24786
• Monoisotopic Mass: 234.08920893
• SMILES: COC(=O)C1=C([C@@H]2[C@H]1[C@@H]1C[C@H]2C=C1)C(=O)OC
• Canonical SMILES: COC(=O)C1=C([C@@H]2[C@H]1[C@H]1C=C[C@@H]2C1)C(=O)OC
• InChI: InChI=1S/C13H14O4/c1-16-12(14)10-8-6-3-4-7(5-6)9(8)11(10)13(15)17-2/h3-4,6-9H,5H2,1-2H3/t6-,7+,8+,9-
• InChIKey: KGTYJEHMSCHIIN-OJOKCITNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dimethyl (1R,2R,5S,6S)-tricyclo[4.2.1.0^2,^5]nona-3,7-diene-3,4-dicarboxylate
• IUPAC Traditional name: 3,4-dimethyl (1R,2R,5S,6S)-tricyclo[4.2.1.0^2,^5]nona-3,7-diene-3,4-dicarboxylate
• Synonyms: Dimethyl exo-tricyclo[4.2.1.02,5]nona-3,7-diene-3,4-dicarboxylate; 外型-三环[4.2.1.02,5]壬-3,7-二烯-3,4-二羧酸二甲酯

Database IDs

• CAS Number: 13155-83-4
• MDL Number: MFCD00213558
• PubChem SID: 162232139
• PubChem CID: 13197754

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3481871
• LogD (pH = 7.4): 1.3481871
• Log P: 1.3481871
• Molar Refractivity: 61.3648 cm^3
• Polarizability: 23.575392 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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): C13H14O4