CAS 142-82-5|Heptyl Hydride|Dipropyl Methane|Heptane|heptane|n-HEPTANE|N-HEPTANE, CERTIFIED GRADE|heptane|Gettysolve-C|N-HEPTANE, HPLC/SPECTRO GRADE|N-HEPTANE, ANHYDROSOLV GRADE|Heptane|庚烷|Heptane|...

General Information

Structure

Molecular Formula

C₇H₁₆

Molecular Mass

100.20194

Exact Mass

100.12520051

Charge

0

InChI

InChI=1S/C7H16/c1-3-5-7-6-4-2/h3-7H2,1-2H3

InChIKey

IMNFDUFMRHMDMM-UHFFFAOYSA-N

Canonic Smiles

CCCCCCC

Isomeric Smiles

CCCCCCC

Calculated Properties

JChem

LogD (pH = 7.4)

3.58

LogD (pH = 5.5)

3.58

Log P

3.58

Rotatable Bonds

4

H Donor

0

H Acceptors

0

Lipinski's Rule of Five

true

Polar Surface Area

0.00

Polarizability

14.34

Molar Refractivity

34.01

LOG S

-3.50

Data Source

Academic Data

Data Source

Names and Identifiers

Synonyms

Heptyl HydrideDipropyl MethaneHeptanen-HEPTANEN-HEPTANE, CERTIFIED GRADEGettysolve-CN-HEPTANE, HPLC/SPECTRO GRADEN-HEPTANE, ANHYDROSOLV GRADEHeptaneHeptane庚烷Heptane Fraction庚烷分馏物n-Heptane正庚烷正庚烷, HPLC级n-Heptane, HPLC graden-Heptane, Spectrophotometric Grade正庚烷, 光谱级正庚烷, 无水, 氩气下可重封的ChemSeal™瓶包装正庚烷, 环境级n-Heptane, Environmental Graden-Heptane, anhydrousheptanen-heptaneCH3-[CH2]5-CH3Heptan

IUPAC Traditional name

heptane

IUPAC name

heptane

Names and Identifiers

Registration numbers

CAS Number

EC Number

MDL Number

Beilstein Number

CHEMBL

Unique Ingredient Identifier

PubChem CID

Chemspider ID

Gmelin ID

Wikipedia Title

CHEBI ID

43098CHEBI:43095CHEBI:43098CHEBI:32891

MeSH Name

n-heptane

PubChem SID

1620932982488139924872911248548182488376024861609248593432484930724867954248496322484962924873960248592392488752524873952248739452486128126697229

Merck Index

144659

PubMed Citation Links

2354479712226360

Patent number

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

BRENDA Database

3.1.1.733.2.1.11.14.13.253.1.1.201.10.3.22.5.1.63.1.1.51.1.1.14.1.99.53.1.1.33.1.1.13.5.5.13.2.1.143.1.1.501.14.15.33.2.1.B11.11.2.1

ACToR Database

142-82-569430-33-768920-06-9

NMRShiftDB Database

10006101

BRENDA Ligand Database

CompTox Database

PDBeChem Database

MetaCyc Database

BKMS React Database

HMDB Database

SureChEMBL Database

Registration numbers

Properties

Safety Information

Room Temperature (15-30°C)

F1

Flammable (F)

Properties

Related Proteins

Molecular Spectra

No Data Available

Click here to submit data

Molecule Details

Wikipedia

Heptane

MP Biomedicals

02157323

Purity: >99%
1 ml = approx. 0.68 g

Sigma Aldrich

324043

Application
Suitable for pesticide residue analysis
Packaging
4×4 L in glass bottle

51750

Other Notes
Sales restrictions may apply

51744

General description
Special brochure (85475) available at cost price.
Other Notes
Sales restrictions may apply

51743

General description
Special brochure (85475) available at cost price.
Other Notes
Sales restrictions may apply

09642

Packaging
Special packaging for direct use in common sequencers.

51760

Other Notes
Sales restrictions may apply

34495

Other Notes
Pertains only in Germany: unversteuert

34873

Packaging
1, 6×1, 2, 4×2, 2.5, 4×2.5, 4×4 L in glass bottle
18 L in VerSA-Flow™
20 L in Nowpak™
45 L in ss drum
7 L in ss drum
100 mL in glass bottle
50 L in Pure-Pac™ 2
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

32287

Other Notes
Pertains only in Germany: unversteuert

15674

Other Notes
Pertains only in Germany: unversteuert

15677

Other Notes
Pertains only in Germany: unversteuert

34999

Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

592579

Packaging
1, 4, 4×4 L in glass bottle
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH

650536

Application
Suitable for HPLC, spectrophotometry, environmental testing
Other Notes
Pesticide Residue Analysis (as Heptachlor Epoxide) <2 μg/L
Pure-Pac® II containers require the Micromatic MacroValve coupler for dispensing solvents, Z560723.
Packaging
1, 6×1, 4, 4×4 L in glass bottle
50 L in Pure-Pac™ 2
Legal Information
CHROMASOLV is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Pure-Pac is a registered trademark of Sigma-Aldrich Co. LLC

246654

Other Notes
Pure-Pac® II containers require the Micomatic MicroValve for dispensing solvents, Z560723.
Packaging
1, 6×1, 2, 4×2 L in Sure/Seal™
View returnable container options.
100 mL in Sure/Seal™
20 L in Pure-Pac™ 2
Legal Information
Pure-Pac is a registered trademark of Sigma-Aldrich Co. LLC

494526

Packaging
1, 2 L in Sure/Seal™

154873

Packaging
1, 2 L in glass bottle

H2198

Other Notes
Pure-Pac® II containers require the Micromatic MacroValve coupler for dispensing solvents, Z560723.
Packaging
1, 4×2.5, 4, 4×4 L in glass bottle
20 L in steel drum
50 L in Pure-Pac™ 2
56 L in Pure-Pac™ 1
View returnable container options.
200 L in Pure-Pac™ 2
Legal Information
ReagentPlus is a registered trademark of Sigma-Aldrich Co. LLC
Pure-Pac is a registered trademark of Sigma-Aldrich Co. LLC

ChEBI

CHEBI:43098

A straight-chain alkane with seven carbon atoms. It has been found in Jeffrey pine (Pinus jeffreyi).

Molecule Details

References

PubChem Literature

No Data Available

Click here to submit data

References

Bioactivity

PubChem BioAssay

Bioactivity

Molecule

ID:104824