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291-64-5 molecular structure
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291-64-5 molecular structure
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cycloheptane

ChemBase ID: 109674
Molecular Formular: C7H14
Molecular Mass: 98.18606
Monoisotopic Mass: 98.10955045
SMILES and InChIs

SMILES:
 C1CCCCCC1
Canonical SMILES:
 C1CCCCCC1
InChI:
 InChI=1S/C7H14/c1-2-4-6-7-5-3-1/h1-7H2
InChIKey:
 DMEGYFMYUHOHGS-UHFFFAOYSA-N

Cite this record

CBID:109674 http://www.chembase.cn/molecule-109674.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
cycloheptane
IUPAC Traditional name
cycloheptane
Synonyms
CYCLOHEPTANE
Cycloheptane
环庚烷
CAS Number
291-64-5
EC Number
206-030-2
MDL Number
MFCD00004147
Beilstein Number
1900279
PubChem SID
24893200
162095337
24857316
PubChem CID
9265
CHEMBL
453194
Chemspider ID
8908
Wikipedia Title
Cycloheptane

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Sigma Aldrich C98403 external link Add to cart 28810 external link Add to cart
MP Biomedicals 05212146 external link Add to cart
Alfa Aesar B22902 external link Add to cart
Wikipedia Cycloheptane external link
PubChem 9265 external link
Data Source Data ID Price
Sigma Aldrich
C98403 external link Add to cart Please log in.
28810 external link Add to cart Please log in.
MP Biomedicals
05212146 external link Add to cart Please log in.
Alfa Aesar
B22902 external link Add to cart Please log in.
Data Source Data ID
Wikipedia Cycloheptane external link
PubChem 9265 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors 0  H Donor 0 
LogD (pH = 5.5) 3.1119807  LogD (pH = 7.4) 3.1119807 
Log P 3.1119807  Molar Refractivity 32.207 cm3
Polarizability 12.929294 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
Immiscible in water expand Show data source
Miscible in ethanol expand Show data source
Melting Point
-12 °C(lit.) expand Show data source
-12°C expand Show data source
Boiling Point
118.4°C expand Show data source
118.48°C expand Show data source
118.5 °C(lit.) expand Show data source
118-119°C expand Show data source
Flash Point
42.8 °F expand Show data source
6 °C expand Show data source
6°C(43°F) expand Show data source
Density
0.8098 g/ml expand Show data source
0.811 expand Show data source
0.811 g/mL at 25 °C(lit.) expand Show data source
0.8110 g/cm3 expand Show data source
Refractive Index
1.4450 expand Show data source
n20/D 1.445 expand Show data source
n20/D 1.445(lit.) expand Show data source
Vapor Pressure
44 mmHg ( 37.7 °C) expand Show data source
European Hazard Symbols
Dangerous for the environment (N) expand Show data source
Flammable Flammable (F) expand Show data source
Flammable (F) expand Show data source
Harmful (Xn) expand Show data source
Severe eye irritant, may cause corneal clouding expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2241 expand Show data source
UN1206 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
11-65 expand Show data source
R:11-18 expand Show data source
Safety Statements
16-23-24/25-62 expand Show data source
7-33-60 expand Show data source
S:9-16-29 expand Show data source
TSCA Listed
否 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
NFPA704
NFPA 704 diagram
3
1
 expand Show data source
GHS Hazard statements
H225 expand Show data source
H225-H304 expand Show data source
GHS Precautionary statements
P210-P241-P280-P303+P361+P353-P403+P235-P501A expand Show data source
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 2241 3/PG 2 expand Show data source
Purity
≥97.0% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H14 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05212146 external link
MP Biomedicals Rare Chemical collection
Wikipedia.org - Cycloheptane external link
Sigma Aldrich - C98403 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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