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Merck
CN

41520

Sigma-Aldrich

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
Beilstein:
1730984
EC Number:
MDL number:
UNSPSC Code:
12352100
PubChem Substance ID:
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vapor pressure

16 mmHg ( 20 °C)

grade

purum

Assay

≥97.0% (GC)

form

solid

bp

113-114 °C (lit.)

mp

52-56 °C (lit.)
52-56 °C

density

0.818 g/mL at 25 °C (lit.)

SMILES string

CC(C)(C)CO

InChI

1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3

InChI key

KPSSIOMAKSHJJG-UHFFFAOYSA-N

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Pictograms

FlameExclamation mark

Signal Word

Danger

Hazard Statements

Precautionary Statements

Hazard Classifications

Acute Tox. 4 Inhalation - Flam. Sol. 1 - STOT SE 3

Target Organs

Respiratory system

Storage Class Code

4.1B - Flammable solid hazardous materials

WGK

WGK 1

Flash Point(F)

82.4 °F - closed cup

Flash Point(C)

28 °C - closed cup

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

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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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