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Merck
CN

52758

Hexane

≥95% (GC)

Synonym(s):

n-Hexane

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About This Item

Linear Formula:
CH3(CH2)4CH3
CAS Number:
110-54-3
Molecular Weight:
86.18
EC Number:
203-777-6
UNSPSC Code:
12352200
MDL number:
MFCD00009520
Beilstein/REAXYS Number:
1730733

Key Documents

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vapor density

~3 (vs air)

vapor pressure

256 mmHg ( 37.7 °C), 5.2 psi ( 37.7 °C), ~132 mmHg ( 20 °C)

assay

≥95% (GC)

autoignition temp.

453 °F

expl. lim.

7.7 %

refractive index

n20/D 1.375

bp

69 °C (lit.)

mp

−95 °C (lit.)

density

0.659 g/mL at 25 °C (lit.)

fluorescence

λex 200-600; λem 300-800 nm

λ

1 cm path, H2O reference

UV absorption

λ: 210 nm Amax: 0.3, λ: 220 nm Amax: 0.1, λ: 230 nm Amax: 0.03, λ: 240 nm Amax: 0.016, λ: 250 nm Amax: 0.005, λ: 260 nm Amax: 0.003

suitability

suitable for luminescence

SMILES string

CCCCCC

InChI

1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3

InChI key

VLKZOEOYAKHREP-UHFFFAOYSA-N

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Andrew M Bailey et al.
Antimicrobial agents and chemotherapy, 52(10), 3604-3611 (2008-08-13)
Salmonella enterica serovar Typhimurium SL1344, in which efflux pump genes (acrB, acrD, acrF, tolC) or regulatory genes thereof (marA, soxS, ramA) were inactivated, was grown in the presence of 240 antimicrobial and nonantimicrobial agents in the Biolog Phenotype MicroArray. Mutants
Michael H Abraham et al.
European journal of medicinal chemistry, 43(3), 478-485 (2007-06-05)
Values of in vitro gas to lung partition coefficients, K(lung), of VOCs have been collected from the literature. For 44 VOCs, application of the Abraham solvation equation to log K(lung) yielded a correlation with R(2)=0.968 and S.D.=0.25 log units. Combination
A A Toropov et al.
European journal of medicinal chemistry, 43(4), 714-740 (2007-07-17)
Simplified molecular input line entry system (SMILES) has been utilized in constructing quantitative structure-property relationships (QSPR) for octanol/water partition coefficient of vitamins and organic compounds of different classes by optimal descriptors. Statistical characteristics of the best model (vitamins) are the

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