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6138-90-5 molecular structure
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1-bromo-3,7-dimethylocta-2,6-diene

ChemBase ID: 150455
Molecular Formular: C10H17Br
Molecular Mass: 217.14598
Monoisotopic Mass: 216.05136254
SMILES and InChIs

SMILES:
CC(=CCC/C(=C/CBr)/C)C
Canonical SMILES:
BrC/C=C(/CCC=C(C)C)\C
InChI:
InChI=1S/C10H17Br/c1-9(2)5-4-6-10(3)7-8-11/h5,7H,4,6,8H2,1-3H3
InChIKey:
JSCUZAYKVZXKQE-UHFFFAOYSA-N

Cite this record

CBID:150455 http://www.chembase.cn/molecule-150455.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-bromo-3,7-dimethylocta-2,6-diene
(6E)-8-bromo-2,6-dimethylocta-2,6-diene
IUPAC Traditional name
1-bromo-3,7-dimethylocta-2,6-diene
(6E)-8-bromo-2,6-dimethylocta-2,6-diene
Synonyms
trans-1-Bromo-3,7-dimethyl-2,6-octadiene
Geranyl bromide
3,7-Dimethyl-2,6-octadienyl bromide
(E)-1-Bromo-3,7-dimethylocta-2,6-diene
反式-1-溴-3,7-二甲基-2,6-辛二烯
溴化香叶酯
香叶基溴
CAS Number
6138-90-5
EC Number
228-123-7
MDL Number
MFCD00000243
Beilstein Number
1703631
1422412
PubChem SID
24859770
24872328
162244616
PubChem CID
5365867

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.0424705  LogD (pH = 7.4) 4.0424705 
Log P 4.0424705  Molar Refractivity 57.2166 cm3
Polarizability 21.251167 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
101-102 °C/12 mmHg(lit.) expand Show data source
99-101°C/10mm expand Show data source
Flash Point
167 °F expand Show data source
75 °C expand Show data source
95°C(203°F) expand Show data source
Density
1.094 expand Show data source
1.094 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5040 expand Show data source
n20/D 1.504 expand Show data source
n20/D 1.504(lit.) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
37/38-41 expand Show data source
Safety Statements
26-36 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
H318-H315-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95.0% (T) expand Show data source
95% expand Show data source
95+% expand Show data source
96% expand Show data source
Grade
technical expand Show data source
Linear Formula
(CH3)2C=CHCH2CH2C(CH3)=CHCH2Br expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 329118 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Terpene building block.
  • • The Horner reaction with Methyldiphenylphosphine oxide, A11484, provides a convenient access to the natural product (3Z,6E)-ɑ-farnesene, greatly superior to earlier multistep approaches: J. Org. Chem., 60, 6211 (1995):
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PATENTS

PATENTS

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INTERNET

INTERNET

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