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592-57-4 molecular structure
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592-57-4 molecular structure
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cyclohexa-1,3-diene

ChemBase ID: 88760
Molecular Formular: C6H8
Molecular Mass: 80.12772
Monoisotopic Mass: 80.06260026
SMILES and InChIs

SMILES:
 C1CC=CC=C1
Canonical SMILES:
 C1CC=CC=C1
InChI:
 InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2
InChIKey:
 MGNZXYYWBUKAII-UHFFFAOYSA-N

Cite this record

CBID:88760 http://www.chembase.cn/molecule-88760.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cyclohexa-1,3-diene
IUPAC Traditional name
1,3-cyclohexadiene
Synonyms
1,2-Dihydrobenzene
Cyclohexa-1,3-diene
1,3-Cyclohexadiene
1,3-Cyclohexadiene
1,3-CHD
1,3-Cyclohexadiene
Dihydro-benzene
Cyclohexa-1,3-diene
1,2-二氢苯
1,3-环己二烯
CAS Number
592-57-4
EC Number
209-764-1
MDL Number
MFCD00001532
Beilstein Number
506024
PubChem SID
24857377
162075668
24892292
PubChem CID
11605
CHEBI ID
37610
Chemspider ID
11117
Wikipedia Title
1,3-Cyclohexadiene

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich C100005 external link Add to cart 28900 external link Add to cart
Alfa Aesar A19394 external link Add to cart
TRC C987965 external link Add to cart
Apollo Scientific OR42119 external link Add to cart
Wikipedia 1,3-Cyclohexadiene external link
PubChem 11605 external link
Bide Pharmatech BD53892
A&J Pharmtech AJA-O9523 external link Add to cart
Data Source Data ID Price
Sigma Aldrich
C100005 external link Add to cart Please log in.
28900 external link Add to cart Please log in.
Alfa Aesar
A19394 external link Add to cart Please log in.
TRC
C987965 external link Add to cart Please log in.
Apollo Scientific
OR42119 external link Add to cart Please log in.
Bide Pharmatech
BD53892 Please log in.
A&J Pharmtech
AJA-O9523 external link Add to cart Please log in.
Data Source Data ID
Wikipedia 1,3-Cyclohexadiene external link
PubChem 11605 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 0  H Donor 0 
LogD (pH = 5.5) 1.9435687  LogD (pH = 7.4) 1.9435687 
Log P 1.9435687  Molar Refractivity 29.8392 cm3
Polarizability 10.6272135 Å3 Polar Surface Area 0.0 Å2
Rotatable Bonds 0  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ethyl Acetate expand Show data source
Apperance
Clear Colourless Liquid expand Show data source
Colourless liquid expand Show data source
Melting Point
-89°C expand Show data source
-98°C expand Show data source
Boiling Point
79-81°C expand Show data source
80 °C(lit.) expand Show data source
80°C expand Show data source
Flash Point
17.6 °F expand Show data source
26 °C c.c. expand Show data source
-8 °C expand Show data source
-8°C expand Show data source
-8°C(-144°F) expand Show data source
Density
0.84 g/mL at 20 °C expand Show data source
0.841 expand Show data source
0.841 g/cm3 expand Show data source
0.841 g/mL at 25 °C(lit.) expand Show data source
0.847 expand Show data source
Refractive Index
1.4740 expand Show data source
n20/D 1.474 expand Show data source
n20/D 1.474(lit.) expand Show data source
Storage Condition
Amber Vial, -20°C Freezer, Under Inert Atmosphere expand Show data source
Storage Warning
Highly Flammable/Keep Cold expand Show data source
RTECS
GU4702350 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3295 expand Show data source
UN3295 expand Show data source
MSDS Link
Download expand Show data source
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
II expand Show data source
Risk Statements
11 expand Show data source
11-37 expand Show data source
R11 expand Show data source
Safety Statements
9-16-29-33 expand Show data source
S9 S16 S29 S33 expand Show data source
TSCA Listed
是 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225 expand Show data source
H225-H335 expand Show data source
GHS Precautionary statements
P210 expand Show data source
P210-P241-P261-P303+P361+P353-P405-P501A 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
≥97.0% (GC) expand Show data source
95+% expand Show data source
96%, stab. with 0.1% BHT expand Show data source
97% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Contains
~0.1% 2,6-di-tert-butyl-4-methylphenol as stabilizer expand Show data source
0.05% BHT as inhibitor expand Show data source
Empirical Formula (Hill Notation)
C6H8 expand Show data source

DETAILS

DETAILS

Apollo Scientific Apollo Scientific Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Apollo Scientific Ltd - OR42119 external link
Stabilised with 50ppm BHT
Wikipedia.org - 1,3-Cyclohexadiene external link
Sigma Aldrich - C100005 external link
Packaging
5, 25, 100 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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