decahydronaphthalen-2-ol

• ChemBase ID: 145743
• Molecular Formular: C10H18O
• Molecular Mass: 154.24932
• Monoisotopic Mass: 154.1357652
• SMILES: C1CCC2CC(CCC2C1)O
• Canonical SMILES: OC1CCC2C(C1)CCCC2
• InChI: InChI=1S/C10H18O/c11-10-6-5-8-3-1-2-4-9(8)7-10/h8-11H,1-7H2
• InChIKey: UPMAOXLCTXPPAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decahydronaphthalen-2-ol
• IUPAC Traditional name: decahydro-2-naphthol
• Synonyms: 2-Decalol; Decahydro-2-naphthol; 十氢-β-萘酚; 十氢化-2-萘酚

Database IDs

• CAS Number: 825-51-4
• EC Number: 212-545-3
• MDL Number: MFCD00004132
• Beilstein Number: 773927
• PubChem SID: 162239945; 24902030; 24893723
• PubChem CID: 13216

CALCULATED PROPERTIES

• Acid pKa: 18.30948
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.280143
• LogD (pH = 7.4): 2.280143
• Log P: 2.280143
• Molar Refractivity: 45.7725 cm^3
• Polarizability: 18.31186 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109 °C/14 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 0.996 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5(lit.)
• Vapor Density: >1 (vs air)

Safety Information

• RTECS: QK4240000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

Pharmacology Properties

• Allergens: no known allergens

Product Information

• Purity: ≥98.0% (GC); 97%
• Grade: purum
• Linear Formula: C10H17OH

DETAILS

Sigma Aldrich - W507105

Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

Sigma Aldrich - D308

Packaging
5 g in glass bottle

Sigma Aldrich - 30512

Components
mixture of isomers (~70% 2-decalol)