Home > Compound List > Compound details
1700-10-3 molecular structure
click picture or here to close

cycloocta-1,3-diene

ChemBase ID: 138285
Molecular Formular: C8H12
Molecular Mass: 108.18088
Monoisotopic Mass: 108.09390038
SMILES and InChIs

SMILES:
C1CC=CC=CCC1
Canonical SMILES:
C1CCC=CC=CC1
InChI:
InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-4H,5-8H2/b3-1-,4-2-
InChIKey:
RRKODOZNUZCUBN-CCAGOZQPSA-N

Cite this record

CBID:138285 http://www.chembase.cn/molecule-138285.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cycloocta-1,3-diene
(1Z,3Z)-cycloocta-1,3-diene
IUPAC Traditional name
cycloocta-1,3-diene
(1Z,3Z)-cycloocta-1,3-diene
Synonyms
1,3-Cyclooctadiene
cis,cis-1,3-Cyclooctadiene
1,3-环辛二烯
顺,顺-1,3-环辛二烯
CAS Number
1700-10-3
3806-59-5
EC Number
216-929-1
MDL Number
MFCD00001751
Beilstein Number
1901033
2321915
PubChem SID
24857805
24872479
24856564
162232542
PubChem CID
299882

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 299882 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.832706  LogD (pH = 7.4) 2.832706 
Log P 2.832706  Molar Refractivity 39.0412 cm3
Polarizability 14.319889 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
-53°C expand Show data source
-53--51 °C(lit.) expand Show data source
Boiling Point
142-144 °C(lit.) expand Show data source
142-144°C expand Show data source
55 °C/34 mmHg(lit.) expand Show data source
Flash Point
24 °C expand Show data source
24°C(75°F) expand Show data source
25 °C expand Show data source
75.2 °F expand Show data source
77 °F expand Show data source
Density
0.869 expand Show data source
0.869 g/mL at 25 °C(lit.) expand Show data source
0.873 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
1.4930 expand Show data source
n20/D 1.493(lit.) expand Show data source
n20/D 1.494 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
1992 expand Show data source
2520 expand Show data source
UN2520 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
3 expand Show data source
III expand Show data source
Risk Statements
10-25-36/37/38 expand Show data source
10-36/37/38-65 expand Show data source
10-36/38-65 expand Show data source
Safety Statements
26-36-62 expand Show data source
26-37-62 expand Show data source
26-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H226-H301-H315-H319-H335 expand Show data source
H226-H304-H315-H319 expand Show data source
H304-H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P301 + P310-P305 + P351 + P338 expand Show data source
P301 + P310-P305 + P351 + P338-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 1992 3/PG 3 expand Show data source
UN 2520 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥95% (GC) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
Grade
technical expand Show data source
Empirical Formula (Hill Notation)
C8H12 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 29570 external link
Packaging
10 mL in glass bottle
Sigma Aldrich - 274100 external link
Packaging
25 mL in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle