(6S)-8-bromo-2,6-dimethyloct-2-ene

• ChemBase ID: 145064
• Molecular Formular: C10H19Br
• Molecular Mass: 219.16186
• Monoisotopic Mass: 218.06701261
• SMILES: C[C@@H](CCC=C(C)C)CCBr
• Canonical SMILES: BrCC[C@H](CCC=C(C)C)C
• InChI: InChI=1S/C10H19Br/c1-9(2)5-4-6-10(3)7-8-11/h5,10H,4,6-8H2,1-3H3/t10-/m0/s1
• InChIKey: QPKCDMXLSDFCQD-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (6S)-8-bromo-2,6-dimethyloct-2-ene
• IUPAC Traditional name: (6S)-8-bromo-2,6-dimethyloct-2-ene
• Synonyms: 8-Bromo-2,6-dimethyl-2-octene; (S)-(+)-Citronellyl bromide; 8-溴-2,6-二甲基-2-辛烯; (S)-(+)-溴化香茅酯

Database IDs

• CAS Number: 143615-81-0
• MDL Number: MFCD00134459
• PubChem SID: 24863519; 162239274
• PubChem CID: 10900106

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.2921424
• LogD (pH = 7.4): 4.2921424
• Log P: 4.2921424
• Molar Refractivity: 56.5206 cm^3
• Polarizability: 21.49696 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 111 °C/12 mmHg(lit.)
• Flash Point: 203 °F; 95 °C
• Density: 1.11 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.474(lit.)
• Optical Rotation: [α]20/D +6.8°, neat

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• 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

Product Information

• Purity: 95%
• Linear Formula: (CH3)2C=CHCH2CH2CH(CH3)CH2CH2Br

DETAILS

Sigma Aldrich - 377716

Packaging
5, 25 g in glass bottle