1-[(1R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]ethan-1-one

• ChemBase ID: 144941
• Molecular Formular: C9H12O
• Molecular Mass: 136.19098
• Monoisotopic Mass: 136.088815
• SMILES: CC(=O)C1C[C@H]2C[C@@H]1C=C2
• Canonical SMILES: CC(=O)C1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C9H12O/c1-6(10)9-5-7-2-3-8(9)4-7/h2-3,7-9H,4-5H2,1H3/t7-,8+,9?/m1/s1
• InChIKey: NIMLCWCLVJRPFY-WGTSGOJVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]ethan-1-one
• IUPAC Traditional name: 1-[(1R,4R)-bicyclo[2.2.1]hept-5-en-2-yl]ethanone
• Synonyms: Methyl 5-norbornen-2-yl ketone; 2-Acetyl-5-norbornene, mixture of endo and exo; 甲基5-降冰片烯-2基酮; 2-乙酰基-5-降冰片烯，内型和外型异构体混合物

Database IDs

• CAS Number: 5063-03-6
• EC Number: 225-767-0
• MDL Number: MFCD00167570
• PubChem SID: 162239153; 24846589
• PubChem CID: 11367021

CALCULATED PROPERTIES

• Acid pKa: 19.388094
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.523604
• LogD (pH = 7.4): 1.523604
• Log P: 1.523604
• Molar Refractivity: 41.2076 cm^3
• Polarizability: 15.680488 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 84-86 °C/18 mmHg(lit.)
• Flash Point: 143.6 °F; 62 °C
• Density: 1.005 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.484(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Grade: technical grade
• Empirical Formula (Hill Notation): C9H12O

DETAILS

Sigma Aldrich - 102938

Packaging
5 g in glass bottle