1,2,3,4-tetrahydronaphthalen-2-one

• ChemBase ID: 69435
• Molecular Formular: C10H10O
• Molecular Mass: 146.1858
• Monoisotopic Mass: 146.07316494
• SMILES: C1C(=O)CCc2ccccc12
• Canonical SMILES: O=C1CCc2c(C1)cccc2
• InChI: InChI=1S/C10H10O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h1-4H,5-7H2
• InChIKey: KCKZIWSINLBROE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydronaphthalen-2-one
• IUPAC Traditional name: 3,4-dihydro-1H-naphthalen-2-one
• Synonyms: beta-Tetralone; 3,4-Dihydro-2-naphthol; 3,4-Dihydro-2(1H)-naphthalenone; 2-Tetralone; 1,2,3,4-Tetrahydro-2-naphthalenone; 1,2,3,4-Tetrahydro-2-oxonaphthalene; 2-Oxotetralin; 2-Tetralone; 3,4-Dihydro-1H-naphthalen-2-one; NSC 87083; β-Tetralone; 2-Tetralone; β-Tetralone; 2-四氢萘酮; 3,4-二氢-2(1H)-萘酮; 3,4-二氢-2-萘酚; β-四氢萘酮

Database IDs

• CAS Number: 530-93-8
• EC Number: 208-498-3
• MDL Number: MFCD00001727
• Beilstein Number: 509386
• PubChem SID: 24899999; 162035161
• PubChem CID: 68266

CALCULATED PROPERTIES

• Acid pKa: 15.512386
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.2462823
• LogD (pH = 7.4): 2.2462823
• Log P: 2.2462823
• Molar Refractivity: 44.1816 cm^3
• Polarizability: 17.043364 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 18 °C(lit.); 18°C
• Boiling Point: 131 °C/11 mmHg(lit.); 240°C
• Flash Point: >110°C(230°F); 110 °C; 230 °F
• Density: 1.106; 1.106 g/mL at 25 °C(lit.)
• Refractive Index: 1.5600; n20/D 1.560(lit.)

Safety Information

• Storage Warning: Air Sensitive; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false; 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... CYP2A6(1548)mouse ... Cyp2a5(13087)

Product Information

• Purity: 95+%; 98%; 99%
• Empirical Formula (Hill Notation): C10H10O

DETAILS

Sigma Aldrich - T19208

Packaging
5, 25 g in glass bottle

Toronto Research Chemicals - T298560

β-Tetralone is the 2-keto derivative of Tetralin. β-Tetralone was initially reported to be a metabolite of Tetralin but was later found to be just an artifact in the metabolism process. β-Tetralone is known to be biological marker in fossil fuels.

REFERENCES

• Elliott, T.H. et al.: Biochem. J., 108, 551 (1968)
• Armstrong, D. et al.: Microchem. J., 57, 149 (1968)