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Merck
CN

68310

2-Methylpentane

≥99.5% (GC), analytical standard, suitable for gas chromatography (GC) and HPLC

Synonym(s):

‘Isohexane’

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About This Item

Linear Formula:
CH3CH2CH2CH(CH3)2
CAS Number:
107-83-5
Molecular Weight:
86.18
NACRES:
NA.24
PubChem Substance ID:
329760793
UNSPSC Code:
41116107
EC Number:
203-523-4
MDL number:
MFCD00009406
Beilstein/REAXYS Number:
1730735

Key Documents

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Product Name

2-Methylpentane, analytical standard

InChI key

AFABGHUZZDYHJO-UHFFFAOYSA-N

InChI

1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3

SMILES string

CCCC(C)C

grade

analytical standard

vapor density

3 (vs air)

vapor pressure

6.77 psi ( 37.7 °C)

assay

≥99.5% (GC)

autoignition temp.

583 °F

shelf life

limited shelf life, expiry date on the label

expl. lim.

7 %

technique(s)

HPLC: suitable
gas chromatography (GC): suitable

refractive index

n20/D 1.371 (lit.)
n20/D 1.371

bp

62 °C (lit.)

mp

−154 °C (lit.)

density

0.653 g/mL at 25 °C (lit.)

application(s)

petroleum

format

neat

Quality Level

100

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Application

2-Methylpentane has been used as a reference standard for the determination of 2-methylpentane as odor marker of lung cancer in human breath samples by gas chromatography-time of flight mass spectrometry (GC-TOF MS). It may be used as a reference standard for the determination of 2-methylpentane in virgin olive oil samples by headspace solid-phase microextraction (SPME) followed by analysis using GC-MS coupled to flame ionization detector (FID), in different microenvironments by multibed adsorption and short-path thermal desorption followed by GC-MS and in exhaled air of patients with non-small cells lung cancer (NSCLC) by GC-MS.
Refer to the product′s Certificate of Analysis for more information on a suitable instrument technique. Contact Technical Service for further support.

General description

2-Methylpentane is a type of branched alkane classified under the volatile organic compounds (VOCs) family of chemicals.

Other Notes

Find a digital Reference Material for this product available on our online platform ChemisTwin® for NMR. You can use this digital equivalent on ChemisTwin® for your sample identity confirmation and compound quantification (with digital external standard). An NMR spectrum of this substance can be viewed and an online comparison against your sample can be performed with a few mouseclicks. Learn more here and start your free trial.

signalword

Danger

Hazard Classifications

Aquatic Chronic 2 - Asp. Tox. 1 - Flam. Liq. 2 - Skin Irrit. 2 - STOT SE 3

target_organs

Central nervous system

Storage Class

3 - Flammable liquids

wgk

WGK 2

flash_point_f

19.4 °F - closed cup

flash_point_c

-7 °C - closed cup

Regulatory Information

危险化学品
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Certificates of Analysis (COA)

Lot/Batch Number
BCCL3944
BCCL7365
BCCL1228
BCCK4189
BCCF0333

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Identification of volatile lung cancer markers by gas chromatography-mass spectrometry: comparison with discrimination by canines.
Buszewski B, et al.
Analytical and Bioanalytical Chemistry, 404(1), 141-146 (2012)
Exhaled volatile organic compounds in patients with non-small cell lung cancer: cross sectional and nested short-term follow-up study.
Diana P, et al.
Respiratory Research, 6(1), 71-71 (2005)
TD-GC-MS analysis of volatile metabolites of human lung cancer and normal cells in vitro.
Filipiak W, et al.
Cancer Epidemiology, Biomarkers & Prevention, 19(1), 182-195 (2010)
Determination of volatile organic compounds in different microenvironments by multibed adsorption and short-path thermal desorption followed by gas chromatographic-mass spectrometric analysis.
Kuntasal, et al.
Journal of Chromatography A, 1099(1-2), 43-54 (2005)
Analysis of virgin olive oil volatile compounds by headspace solid-phase microextraction coupled to gas chromatography with mass spectrometric and flame ionization detection.
Vichi, et al.
Journal of Chromatography A, 983(1-2), 19-33 (2003)
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