1,5-dimethyl-1,2,3,4-tetrahydronaphthalene

• ChemBase ID: 148263
• Molecular Formular: C12H16
• Molecular Mass: 160.25544
• Monoisotopic Mass: 160.12520051
• SMILES: Cc1cccc2c1CCCC2C
• Canonical SMILES: CC1CCCc2c1cccc2C
• InChI: InChI=1S/C12H16/c1-9-5-3-8-12-10(2)6-4-7-11(9)12/h3,5,8,10H,4,6-7H2,1-2H3
• InChIKey: BMADLDGHUBLVMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-1,2,3,4-tetrahydronaphthalene
• IUPAC Traditional name: 1,5-dimethyltetralin
• Synonyms: 1,2,3,4-Tetrahydro-1,5-dimethylnaphthalene; 1,5-Dimethyltetralin; 1,5-二甲基-1,2,3,4-四氢萘

Database IDs

• CAS Number: 21564-91-0
• EC Number: 244-446-6
• MDL Number: MFCD00128082
• PubChem SID: 162242439; 24874671
• PubChem CID: 89516

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2259407
• LogD (pH = 7.4): 4.2259407
• Log P: 4.2259407
• Molar Refractivity: 53.13 cm^3
• Polarizability: 20.480486 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 245-249 °C(lit.)
• Density: 0.956 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.539(lit.)

Safety Information

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

Product Information

• Empirical Formula (Hill Notation): C12H16

DETAILS

Sigma Aldrich - 528137

Packaging
100 mL in glass bottle
Legal Information
Product of BP Amoco
Application
Reactant acting as a hydrogen donor for the conversion of 1-tetralone over HY zeolite1