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Merck
CN

52761

Hexane

Synonym(s):

n-Hexane

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About This Item

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

autoignition temp.

453 °F

expl. lim.

7.7 %

refractive index

n20/D 1.375 (lit.)

bp

69 °C (lit.)

mp

−95 °C (lit.)

density

0.659 g/mL at 25 °C (lit.)

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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