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627-97-4 molecular structure
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2-methylhept-2-ene

ChemBase ID: 151493
Molecular Formular: C8H16
Molecular Mass: 112.21264
Monoisotopic Mass: 112.12520051
SMILES and InChIs

SMILES:
CCCCC=C(C)C
Canonical SMILES:
CCCCC=C(C)C
InChI:
InChI=1S/C8H16/c1-4-5-6-7-8(2)3/h7H,4-6H2,1-3H3
InChIKey:
WEPNJTDVIIKRIK-UHFFFAOYSA-N

Cite this record

CBID:151493 http://www.chembase.cn/molecule-151493.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylhept-2-ene
IUPAC Traditional name
2-methyl-2-heptene
Synonyms
2-Methyl-2-heptene
2-甲基-2-庚烯
CAS Number
627-97-4
EC Number
211-022-7
MDL Number
MFCD00027278
Beilstein Number
1732139
PubChem SID
24885127
162245646
24847377
PubChem CID
12330

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12330 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4571462  LogD (pH = 7.4) 3.4571462 
Log P 3.4571462  Molar Refractivity 39.4078 cm3
Polarizability 15.295921 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)
Melting Point
-122 °C(lit.) expand Show data source
Boiling Point
122 °C(lit.) expand Show data source
Flash Point
12 °C expand Show data source
53.6 °F expand Show data source
Density
0.724 g/mL at 25 °C(lit.) expand Show data source
0.726 g/mL at 20 °C expand Show data source
Refractive Index
n20/D 1.417 expand Show data source
n20/D 1.417(lit.) expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3295 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
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
Risk Statements
11-65 expand Show data source
Safety Statements
16-62 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H304 expand Show data source
GHS Precautionary statements
P210-P301 + P310-P331 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3295 3/PG 2 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥96.0% (GC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
CH3(CH2)3CH=C(CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 118613 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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