1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one

• ChemBase ID: 87012
• Molecular Formular: C12H14O
• Molecular Mass: 174.23896
• Monoisotopic Mass: 174.10446507
• SMILES: O=C(c1cc2c(cc1)CCCC2)C
• Canonical SMILES: CC(=O)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C12H14O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h6-8H,2-5H2,1H3
• InChIKey: VEPUKHYQNXSSKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one
• IUPAC Traditional name: 1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanone
• Synonyms: 1-(5,6,7,8-Tetrahydronaphthalen-2-yl)ethanone; 6-Acetyltetralin; 6-Acetyl-1,2,3,4-tetrahydronaphthalene; 1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethan-1-one; 5',6',7',8'-Tetrahydro-2'-acetonaphthone; 1-(5,6,7,8-Tetrahydronaphthalen-2-yl)ethanone; 1-(5,6,7,8-四氢-2-萘)乙酮; 6-乙酰基四氢萘; 6-乙酰基-1,2,3,4-四氢萘

Database IDs

• CAS Number: 774-55-0
• EC Number: 212-266-7
• MDL Number: MFCD00019710
• Beilstein Number: 1241458
• PubChem SID: 162074128
• PubChem CID: 69885

CALCULATED PROPERTIES

• Acid pKa: 16.240396
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9831476
• LogD (pH = 7.4): 2.9831476
• Log P: 2.9831476
• Molar Refractivity: 53.943 cm^3
• Polarizability: 20.557247 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -21°C
• Boiling Point: 119-121°C/2mm
• Flash Point: >110 °C; >110°C(230°F); >230 °F
• Density: 1.039 g/mL at 25 °C; 1.058
• Refractive Index: 1.5610; n20/D 1.562

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• UN Number: 3082
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 22-51/53
• Safety Statements: 61
• TSCA Listed: 是
• 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
• RID/ADR: UN 3082 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C12H14O

DETAILS

Sigma Aldrich - 699985

Packaging
5, 25 g in glass bottle