41520
2,2-Dimethyl-1-propanol
purum, ≥97.0% (GC)
Synonym(s):
tert-Butyl carbinol, Neopentyl alcohol
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About This Item
Linear Formula:
(CH3)3CCH2OH
CAS Number:
Molecular Weight:
88.15
EC Number:
200-907-3
UNSPSC Code:
12352100
PubChem Substance ID:
Beilstein/REAXYS Number:
1730984
MDL number:
InChI key
KPSSIOMAKSHJJG-UHFFFAOYSA-N
InChI
1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3
SMILES string
CC(C)(C)CO
vapor pressure
16 mmHg ( 20 °C)
grade
purum
assay
≥97.0% (GC)
form
solid
bp
113-114 °C (lit.)
density
0.818 g/mL at 25 °C (lit.)
signalword
Danger
hcodes
Hazard Classifications
Acute Tox. 4 Inhalation - Flam. Sol. 1 - STOT SE 3
target_organs
Respiratory system
Storage Class
4.1B - Flammable solid hazardous materials
wgk
WGK 1
flash_point_f
82.4 °F - closed cup
flash_point_c
28 °C - closed cup
ppe
Eyeshields, Gloves, type P3 (EN 143) respirator cartridges
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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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