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7641-77-2 molecular structure
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hexamethylbicyclo[2.2.0]hexa-2,5-diene

ChemBase ID: 147522
Molecular Formular: C12H18
Molecular Mass: 162.27132
Monoisotopic Mass: 162.14085058
SMILES and InChIs

SMILES:
CC1=C(C2(C1(C(=C2C)C)C)C)C
Canonical SMILES:
CC1=C(C)C2(C1(C)C(=C2C)C)C
InChI:
InChI=1S/C12H18/c1-7-8(2)12(6)10(4)9(3)11(7,12)5/h1-6H3
InChIKey:
RVNQQZMIWZPGNA-UHFFFAOYSA-N

Cite this record

CBID:147522 http://www.chembase.cn/molecule-147522.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexamethylbicyclo[2.2.0]hexa-2,5-diene
IUPAC Traditional name
hexamethylbicyclo[2.2.0]hexa-2,5-diene
Synonyms
1,2,3,4,5,6-Hexamethylbicyclo[2.2.0]hexa-2,5-diene
Hexamethyldewarbenzene
1,2,3,4,5,6-六甲基双环[2.2.0]己-2,5-二烯
六甲基杜瓦苯
CAS Number
7641-77-2
EC Number
231-576-3
MDL Number
MFCD00001337
PubChem SID
24848292
162241710
PubChem CID
24278

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
136697 external link Add to cart Please log in.
Data Source Data ID
PubChem 24278 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.738283  LogD (pH = 7.4) 2.738283 
Log P 2.738283  Molar Refractivity 54.0104 cm3
Polarizability 20.959318 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
7 °C(lit.) expand Show data source
Boiling Point
60 °C/20 mmHg(lit.) expand Show data source
Flash Point
35 °C expand Show data source
95 °F expand Show data source
Density
0.803 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.448(lit.) expand Show data source
RTECS
DT7320000 expand Show data source
UN Number
3295 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10 expand Show data source
Safety Statements
16-33-36/37/39 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 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 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C12H18 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 136697 external link
Packaging
1 g in ampule

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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