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Merck
CN

76950

3-Pentanol

purum, ≥98.0% (GC)

Synonym(s):

sec-inact.-Pentyl alcohol, Diethyl carbinol

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About This Item

Linear Formula:
(C2H5)2CHOH
CAS Number:
584-02-1
Molecular Weight:
88.15
EC Number:
209-526-7
UNSPSC Code:
12352100
PubChem Substance ID:
329767445
Beilstein/REAXYS Number:
1730964
MDL number:
MFCD00004574

Key Documents

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InChI key

AQIXEPGDORPWBJ-UHFFFAOYSA-N

InChI

1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3

SMILES string

CCC(O)CC

grade

purum

assay

≥98.0% (GC)

autoignition temp.

815 °F

bp

114-115 °C/749 mmHg (lit.)

density

0.815 g/mL at 25 °C (lit.)

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pictograms

FlameExclamation mark
GHS02,GHS07

signalword

Warning

Hazard Classifications

Acute Tox. 4 Oral - Flam. Liq. 3 - Skin Irrit. 2 - STOT SE 3

target_organs

Respiratory system

Storage Class

3 - Flammable liquids

wgk

WGK 1

flash_point_f

93.2 °F - closed cup

flash_point_c

34 °C - closed cup

ppe

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

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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