1-bromo-3,7-dimethyloctane

• ChemBase ID: 144624
• Molecular Formular: C10H21Br
• Molecular Mass: 221.17774
• Monoisotopic Mass: 220.08266267
• SMILES: CC(C)CCCC(C)CCBr
• Canonical SMILES: BrCCC(CCCC(C)C)C
• InChI: InChI=1S/C10H21Br/c1-9(2)5-4-6-10(3)7-8-11/h9-10H,4-8H2,1-3H3
• InChIKey: VGSUDZKDSKCYJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-bromo-3,7-dimethyloctane
• IUPAC Traditional name: 1-bromo-3,7-dimethyloctane
• Synonyms: 1-Bromo-3,7-dimethyloctane; (±)-1-Bromo-3,7-dimethyloctane; 3,7-Dimethyl-1-bromooctane; 3,7-Dimethyloctyl Bromide; Dihydrocitronellyl Bromide; Perhydrogeranyl Bromide; Tetrahydrogeranyl Bromide; 1-Bromo-3,7-dimethyloctane; 1-溴-3,7-二甲基辛烷

Database IDs

• CAS Number: 3383-83-3
• MDL Number: MFCD00039201
• PubChem SID: 24879440; 162238836; 24878003
• PubChem CID: 137914

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.697722
• LogD (pH = 7.4): 4.697722
• Log P: 4.697722
• Molar Refractivity: 55.6706 cm^3
• Polarizability: 21.745325 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 135-140 °C/10 mmHg(lit.); 216-217 °C(lit.)
• Flash Point: 208.4 °F; 98 °C
• Density: 1.040 g/mL at 25 °C; 1.066 g/mL at 20 °C
• Refractive Index: n20/D 1.455(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 96%
• Grade: technical grade
• Linear Formula: CH2BrCH2CH(CH3)CH2CH2CH2CH(CH3)2

DETAILS

Sigma Aldrich - 554898

Packaging
1, 5 g in glass bottle

Sigma Aldrich - 533904

Packaging
5, 25 mL in glass bottle

Toronto Research Chemicals - B684170

Used in the preparation and properties of stimulus-responsive biodegradable polymers for biomedical uses.

REFERENCES

• Schmidt-Mende, L., et al.: Science, 293, 1119 (2001)