(2R)-2-undecyloxirane

• ChemBase ID: 149439
• Molecular Formular: C13H26O
• Molecular Mass: 198.34494
• Monoisotopic Mass: 198.19836545
• SMILES: CCCCCCCCCCC[C@@H]1CO1
• Canonical SMILES: CCCCCCCCCCC[C@H]1OC1
• InChI: InChI=1S/C13H26O/c1-2-3-4-5-6-7-8-9-10-11-13-12-14-13/h13H,2-12H2,1H3/t13-/m1/s1
• InChIKey: ZKAPVLMBPUYKKP-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-undecyloxirane
• IUPAC Traditional name: (2R)-2-undecyloxirane
• Synonyms: (R)-(+)-Undecyloxirane; (R)-(+)-1,2-Epoxytridecane; (R)-(+)-十一基环氧乙烷; (R)-(+)-1,2-环氧十三烷

Database IDs

• CAS Number: 59829-81-1
• MDL Number: MFCD00221490
• PubChem SID: 162243604; 24871337
• PubChem CID: 11264083

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.89324
• LogD (pH = 7.4): 4.89324
• Log P: 4.89324
• Molar Refractivity: 61.3953 cm^3
• Polarizability: 24.65815 Å^3
• Polar Surface Area: 12.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 138 °C/15 mmHg(lit.)
• Flash Point: 100 °C; 212 °F
• Density: 0.841 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.438(lit.)
• Optical Rotation: [α]25/D +10°, neat

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

• Purity: 97%
• Empirical Formula (Hill Notation): C13H26O

DETAILS

Sigma Aldrich - 477168

Packaging
100 mg in glass bottle