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58460

2-Methyl-1-propanol

Name: 2-Methyl-1-propanol
Brand: SIAL

purum, ≥99.0% (GC)

Synonym(s):

Isobutanol, Isobutyl alcohol

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About This Item

Linear Formula:

(CH₃)₂CHCH₂OH

CAS Number:

78-83-1

Molecular Weight:

74.12

EC Number:

201-148-0

UNSPSC Code:

12190000

MDL number:

MFCD00004740

Beilstein/REAXYS Number:

1730878

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Properties

vapor density

2.55 (vs air)

vapor pressure

8 mmHg ( 20 °C), 8.8 mmHg ( 0 °C)

grade

purum

assay

≥99.0% (GC)

autoignition temp.

801 °F

expl. lim.

10.6 %

refractive index

n20/D 1.396

bp

108 °C (lit.)

mp

−108 °C (lit.)

density

0.803 g/mL at 25 °C (lit.)

SMILES string

CC(C)CO

InChI

1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3

InChI key

ZXEKIIBDNHEJCQ-UHFFFAOYSA-N

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Convenient QSAR model for predicting the complexation of structurally diverse compounds with beta-cyclodextrins.

Alfonso Pérez-Garrido et al.

Bioorganic & medicinal chemistry, 17(2), 896-904 (2008-12-06)

This paper reports a QSAR study for predicting the complexation of a large and heterogeneous variety of substances (233 organic compounds) with beta-cyclodextrins (beta-CDs). Several different theoretical molecular descriptors, calculated solely from the molecular structure of the compounds under investigation

Air to lung partition coefficients for volatile organic compounds and blood to lung partition coefficients for volatile organic compounds and drugs.

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

Calculating virtual log P in the alkane/water system (log P(N)(alk)) and its derived parameters deltalog P(N)(oct-alk) and log D(pH)(alk).

Giulia Caron et al.

Journal of medicinal chemistry, 48(9), 3269-3279 (2005-04-29)

Growing interest in the use of both the logarithm of the partition coefficient of the neutral species in the alkane/water system (log P(N)(alk)) and the difference between log P(N)(oct) (the logarithm of the partition coefficient of the neutral species in