CAS 110-82-7|cyclohexane|Cyclohexane|cyclohexane|Cyclohexane|环己烷|Cyclohexaan|CYCLOHEXANE, HPLC/SPECTRO GRADE|Cykloheksan|Hexanaphthene|Hexahydrobenzene|Hexamethylene|Cicloesano|Cyclohexane, Envir...

General Information

Structure

Molecular Formula

C₆H₁₂

Molecular Mass

84.15948

Exact Mass

84.09390038

Charge

InChI

InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2

InChIKey

XDTMQSROBMDMFD-UHFFFAOYSA-N

Canonic Smiles

C1CCCCC1

Isomeric Smiles

C1CCCCC1

Calculated Properties

JChem

LogD (pH = 7.4)

2.67

LogD (pH = 5.5)

2.67

Log P

2.67

Rotatable Bonds

H Donor

H Acceptors

Lipinski's Rule of Five

true

Polar Surface Area

0.00

Polarizability

11.07

Molar Refractivity

27.61

LOG S

-2.81

Data Source

Academic Data

Data Source

Names and Identifiers

IUPAC name

cyclohexane

Synonyms

CyclohexaneCyclohexane环己烷CyclohexaanCYCLOHEXANE, HPLC/SPECTRO GRADECykloheksanHexanaphtheneHexahydrobenzeneHexamethyleneCicloesanoCyclohexane, Environmental Grade环己烷, HPLC级Cyclohexane, HPLC Grade环己烷, 环境级环己烷, ACSCyclohexane, ACSCyclohexanehexamethyleneCyclohexanCYCLOHEXANEcyclohexanehexanaphthenehexahydrobenzene

IUPAC Traditional name

cyclohexane

Names and Identifiers

Registration numbers

EC Number

CAS Number

Beilstein Number

MDL Number

Merck Index

PubChem SID

24857192248853402486788924849469465051672485079824849299248536062485993824861584160966669248573932486128224883754248573968144882

PubChem CID

8078

Unique Ingredient Identifier

DrugBank ID

Chemspider ID

KEGG ID

Wikipedia Title

CHEMBL

CHEBI ID

29005CHEBI:4009CHEBI:29005CHEBI:41506CHEBI:23472

UniProt Database

P08804Q75007P05949P69699O70901P12518P05948Q70625P08807O12163Q9QSQ8O70891O52866Q99J95P08805

Patent number

WO2006008751EP1342723WO2006082594WO2005070931WO2008137609EP0818452EP0911338WO2006016724WO2006042102WO2006048888EP1466901WO2005075477WO2005082888WO2006035277

ACToR Database

110-82-725012-93-568411-76-7

SureChEMBL Database

SCHEMBL476

MetaCyc Database

CPD-8923

BRENDA Database

1.14.15.33.2.1.142.4.1.193.2.1.781.1.99.143.2.1.B11.11.2.13.2.1.213.2.1.41.14.13.253.2.1.1

CompTox Database

PDBeChem Database

Reaxys Registry

NMRShiftDB Database

Protein Data Bank

HMDB Database

Gmelin ID

PubMed Citation Links

2433448011234809

MetaboLights Database

MTBLS2406

Registration numbers

Properties

Related Proteins

PDB Bank

1TIO

3F5B

Related Proteins

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

DrugBank

DB03561

Drug information: experimental

Wikipedia

Cyclohexane

Sigma Aldrich

270628

Packaging
4×4 L in glass bottle

34496

Other Notes
Pertains only in Germany: unversteuert

154741

Packaging
1, 2, 4×4 L in glass bottle

650455

Application
Suitable for HPLC, spectrophotometry, environmental testing
Packaging
1, 6×1, 4, 4×4 L in glass bottle
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

28932

Other Notes
Sales restrictions may apply

676861

Packaging
1, 4 L in aluminum bottle

C100307

Packaging
1, 2, 2.5 L in glass bottle
20 L in steel drum

179191

Packaging
1, 6×1, 2, 2.5, 4×4 L in glass bottle
20 L in steel drum
500 mL in glass bottle

227048

Packaging
1, 2 L in Sure/Seal™
View returnable container options.
100 mL in Sure/Seal™
200 L in Pure-Pac™ 1

443565

Packaging
1 L in safety can

34855

Packaging
1, 6×1, 2, 2.5, 4×2.5, 4×4 L in glass bottle
100 mL in glass bottle
7 L in ss drum
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

15329

Other Notes
Pertains only in Germany: unversteuert

33117

Other Notes
Pertains only in Germany: unversteuert

28940

General description
may contain some benzene

28919

General description
no impurities present which would show greater signals than 5 ng/l lindane, in the GC/ECD retention time range of lindane to DDT

ChEBI

CHEBI:29005

An alicyclic hydrocarbon comprising a ring of six carbon atoms; the cyclic form of hexane, used as a raw material in the manufacture of nylon.

Molecule Details

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Navigation

General Information

Calculated Properties

• RDKit

• JChem

Data Source

• Academic Data

• Commercial Catalog

Names and Identifiers

• IUPAC name

• Synonyms

• IUPAC Traditional name

Registration numbers

• EC Number

• CAS Number

• Beilstein Number

• MDL Number

• Merck Index

• PubChem SID

• PubChem CID

• Unique Ingredient Identifier

• DrugBank ID

• Chemspider ID

• KEGG ID

• Wikipedia Title

• CHEMBL

• CHEBI ID

• UniProt Database

• Patent number

• ACToR Database

• SureChEMBL Database

• MetaCyc Database

• BRENDA Database

• CompTox Database

• PDBeChem Database

• Reaxys Registry

• NMRShiftDB Database

• Protein Data Bank

• HMDB Database

• Gmelin ID

• PubMed Citation Links

• MetaboLights Database

• PDB Bank

• DrugBank

• Wikipedia

• Sigma Aldrich

• ChEBI

References

• PubChem Literature

• From Data Sources

Bioactivity

• PubChem BioAssay

IUPAC name

cyclohexane

Synonyms

IUPAC Traditional name

cyclohexane

DrugBank

DB03561

Drug information: experimental

Sigma Aldrich

270628

Packaging
4×4 L in glass bottle

34496

Other Notes
Pertains only in Germany: unversteuert

154741

Packaging
1, 2, 4×4 L in glass bottle

650455

28932

Other Notes
Sales restrictions may apply

676861

Packaging
1, 4 L in aluminum bottle

C100307

Packaging
1, 2, 2.5 L in glass bottle
20 L in steel drum

179191

Packaging
1, 6×1, 2, 2.5, 4×4 L in glass bottle
20 L in steel drum
500 mL in glass bottle

227048

Packaging
1, 2 L in Sure/Seal™
View returnable container options.
100 mL in Sure/Seal™
200 L in Pure-Pac™ 1

443565

Packaging
1 L in safety can

34855

Packaging
1, 6×1, 2, 2.5, 4×2.5, 4×4 L in glass bottle
100 mL in glass bottle
7 L in ss drum
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

15329

Other Notes
Pertains only in Germany: unversteuert

33117

Other Notes
Pertains only in Germany: unversteuert

28940

General description
may contain some benzene

28919

General description
no impurities present which would show greater signals than 5 ng/l lindane, in the GC/ECD retention time range of lindane to DDT

ChEBI

CHEBI:29005

An alicyclic hydrocarbon comprising a ring of six carbon atoms; the cyclic form of hexane, used as a raw material in the manufacture of nylon.

No Data Available

Click here to submit data

Beilstein Number

1900225

MDL Number

MFCD00003814

Unique Ingredient Identifier

Wikipedia Title

SureChEMBL Database

MetaCyc Database

CompTox Database

PDBeChem Database

Reaxys Registry

NMRShiftDB Database

Protein Data Bank

HMDB Database

PubMed Citation Links

2433448011234809

MetaboLights Database

MTBLS2406

Safety Information

Physical Property

Product Information

9-16-25-33-60-61-62

11-38-50/53-65-67

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

0.780 g/mL at 25 °C

Melting Point

6.5°C

6.47°C

4-7 °C(lit.)

6.5°C

Partition Coefficient

3.44

Vapor Pressure

77 mm Hg @ 20 deg C

168.8 mmHg ( 37.7 °C)

77 mmHg ( 20 °C)

Vapor Density

2.9 g/L

2.9 (vs air)

Auto Ignition Point

260°C

500 °F

Flash Point

Solubility

Immiscible in water

Viscosity

1.02 cP at 17 °C

Std enthalpy of combustion

-3920 kJ/mol

Std enthalpy of formation

-156 kJ/mol

Refractive Index

Absorption Wavelength

Fluorescence

λex 200-600 nm; λem 300-800 nm (corresponds)

Apperance

APHA: ≤10

Liquid

Transmittance

235 nm, ≥80%

230 nm, ≥50%

220 nm, ≥20%

255 nm, ≥98%

Transition Temperature

solidification point 5.5-6.5 °C

analytical standard

for pesticide residue analysis

ACS spectrophotometric grade

CHROMASOLV® Plus

Laboratory Reagent

SAJ first grade

JIS special grade

Certificate of Analysis

Download link

Impurities

Purified By

glass distillation

Empirical Formula (Hill Notation)

C6H12

Purity

Evaporation Residue

H2O reference

1 cm path, H2O reference

Cation Traces

Shelf Life

(limited shelf life, expiry date on the label)

Halogenated residue (GC/ECD)

<10 ng/L (as heptachlor epoxide)

Quality

over molecular sieve (H2O ≤0.005%)

Suitability

passes test for reaction against H2SO4

Packaging

ampule of 1000 mg

Molecule

ID:3226