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M66900

Sigma-Aldrich

3-Methyl-3-pentanol

98%

Synonym(s):

Diethyl methyl carbinol

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About This Item

Linear Formula:
(CH3CH2)2C(CH3)OH
CAS Number:
77-74-7
Molecular Weight:
102.17
Beilstein/REAXYS Number:
1731456
EC Number:
201-053-4
MDL number:
MFCD00004483
UNSPSC Code:
12352100
PubChem Substance ID:
24897105
NACRES:
NA.22

assay

98%

form

liquid

refractive index

n20/D 1.418 (lit.)

bp

123 °C (lit.)

mp

−38 °C (lit.)

density

0.824 g/mL at 25 °C (lit.)

SMILES string

CCC(C)(O)CC

InChI

1S/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3

InChI key

FRDAATYAJDYRNW-UHFFFAOYSA-N

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pictograms

FlameExclamation mark
GHS02,GHS07

signalword

Warning

hcodes

H226,H302

Hazard Classifications

Acute Tox. 4 Oral - Flam. Liq. 3

Storage Class

3 - Flammable liquids

wgk_germany

WGK 3

flash_point_f

75.2 °F - closed cup

flash_point_c

24 °C - closed cup

ppe

Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter

Certificates of Analysis (COA)

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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

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