68420
3-Methyl-3-pentanol
purum, ≥98.0% (GC)
Synonym(s):
Diethyl methyl carbinol
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About This Item
Linear Formula:
(CH3CH2)2C(CH3)OH
CAS Number:
Molecular Weight:
102.17
EC Number:
201-053-4
UNSPSC Code:
12352100
PubChem Substance ID:
Beilstein/REAXYS Number:
1731456
MDL number:
grade
purum
assay
≥98.0% (GC)
refractive index
n20/D 1.418 (lit.), n20/D 1.419
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
signalword
Warning
hcodes
Hazard Classifications
Acute Tox. 4 Oral - Flam. Liq. 3
Storage Class
3 - Flammable liquids
wgk
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
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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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