decahydro(2H18)naphthalene

• ChemBase ID: 149994
• Molecular Formular: C10H18
• Molecular Mass: 138.24992
• Monoisotopic Mass: 138.14085058
• SMILES: C1CCC2CCCCC2C1
• Canonical SMILES: C1CCC2C(C1)CCCC2
• InChI: InChI=1S/C10H18/c1-2-6-10-8-4-3-7-9(10)5-1/h9-10H,1-8H2
• InChIKey: NNBZCPXTIHJBJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decahydro(^2H₁₈)naphthalene
• IUPAC Traditional name: (^2H₁₈)naphthalene
• Synonyms: Decalin®-d18; Decahydronaphthalene-d18; Decahydronaphthalene-d; 十氢化萘-d18; , cis + trans

Database IDs

• CAS Number: 28788-42-3
• MDL Number: MFCD00044371
• PubChem SID: 24852994; 162244156
• PubChem CID: 2724146

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.6668615
• LogD (pH = 7.4): 3.6668615
• Log P: 3.6668615
• Molar Refractivity: 44.103 cm^3
• Polarizability: 17.72628 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid in prescored ampoules
• Boiling Point: 193 °C(lit.); 70-71°C/17mm
• Flash Point: 134.6 °F; 57 °C; 57°C (135°F)
• Density: 1.012 g/mL at 25 °C; 1.014
• Refractive Index: 1.4745; n20/D 1.475(lit.)
• Mass Shift: M+18

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N); X
• UN Number: 1147; UN1147
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3; III
• Risk Statements: 20-34-51/53; 20-36/37/38-51/53
• Safety Statements: 23-26-36/37-61; 26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS06; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314-H331-H411; H331-H315-H319-H335-H226-H411-H401
• GHS Precautionary statements: P260-P280H-P273-P305+P351+P338-P309-P310; P261-P273-P280-P305 + P351 + P338-P310
• RID/ADR: UN 1147 3/PG 3

Product Information

• Isotopic Purity: 98 atom % D
• Description: cis/trans mixture
• Mol. Weight: mol wt 156.40
• Empirical Formula (Hill Notation): C10D18

DETAILS

Sigma Aldrich - 217131

Packaging
1 g in ampule
Legal Information
Decalin is a registered trademark of Sigma-Aldrich Co. LLC