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Merck
CN

437603

1-Butanol

ACS reagent, ≥99.4%

Synonym(s):

n-Butanol, Butyl alcohol

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About This Item

Linear Formula:
CH3(CH2)3OH
CAS Number:
71-36-3
Molecular Weight:
74.12
EC Number:
200-751-6
UNSPSC Code:
12352001
PubChem Substance ID:
329756390
Beilstein/REAXYS Number:
969148
MDL number:
MFCD00002964

Key Documents

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InChI key

LRHPLDYGYMQRHN-UHFFFAOYSA-N

InChI

1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3

SMILES string

CCCCO

grade

ACS reagent

vapor density

2.55 (vs air)

vapor pressure

5.5 mmHg ( 20 °C)

assay

≥99.4%

autoignition temp.

649 °F

expl. lim.

11.2 %

impurities

≤0.0008 meq/g Titr. Acid, ≤0.01% butyraldehyde, ≤0.1% water, ≤0.2% butyl ether

evapn. residue

≤0.005%

color

APHA: ≤10

Quality Level

200

bp

116-118 °C (lit.), 117.7 °C

mp

−90 °C (lit.)

density

0.81 g/mL at 25 °C (lit.)

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Packaging

Packaged in poly-coated bottles

signalword

Danger

Hazard Classifications

Acute Tox. 4 Oral - Eye Dam. 1 - Flam. Liq. 3 - Skin Irrit. 2 - STOT SE 3

target_organs

Central nervous system, Respiratory system

Storage Class

3 - Flammable liquids

wgk

WGK 1

flash_point_f

95.0 °F - Pensky-Martens closed cup

flash_point_c

35 °C - Pensky-Martens 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
Giulia Caron et al.
Journal of medicinal chemistry, 48(9), 3269-3279 (2005-04-29)
Growing interest in the use of both the logarithm of the partition coefficient of the neutral species in the alkane/water system (log P(N)(alk)) and the difference between log P(N)(oct) (the logarithm of the partition coefficient of the neutral species in

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