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Merck

W510106

3-Pentanone

≥99%

Synonym(s):

Diethyl ketone

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About This Item

Linear Formula:
CH3CH2COCH2CH3
CAS Number:
96-22-0
Molecular Weight:
86.13
Flavis number:
7.084
PubChem Substance ID:
24902048
UNSPSC Code:
12164502
Council of Europe no.:
2350
NACRES:
NA.21
EC Number:
202-490-3
MDL number:
MFCD00009320
Beilstein/REAXYS Number:
635749

Key Documents

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Product Name

3-Pentanone, ≥99%

InChI key

FDPIMTJIUBPUKL-UHFFFAOYSA-N

InChI

1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3

SMILES string

CCC(=O)CC

biological source

synthetic

vapor density

3 (vs air)

vapor pressure

20 mmHg ( 28 °C)
28.1 mmHg ( 20 °C)

assay

≥99%

form

liquid

autoignition temp.

845 °F

refractive index

n20/D 1.392 (lit.)

pH

6.2 (20 °C, 50 g/L)

bp

101.5 °C (lit.)

mp

−42 °C (lit.)

density

0.813 g/mL at 25 °C (lit.)

application(s)

flavors and fragrances

documentation

see Safety & Documentation for available documents

food allergen

no known allergens

organoleptic

ethereal

Quality Level

300

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Disclaimer

For R&D or non-EU Food use. Not for retail sale.

General description

3-Pentanone is a volatile alcohol that is reported to occur in amaranthus, guava, and roasted coffee.

pictograms

FlameExclamation mark
GHS02,GHS07

signalword

Danger

Hazard Classifications

Eye Irrit. 2 - Flam. Liq. 2 - STOT SE 3

target_organs

Central nervous system, Respiratory system

supp_hazards

EUH066

Storage Class

3 - Flammable liquids

wgk

WGK 1

flash_point_f

44.6 °F

flash_point_c

7 °C

ppe

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

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Certificates of Analysis (COA)

Lot/Batch Number
STBK1984
STBJ8579
STBJ5889
STBH2450
STBJ1140

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Volatile constituents of guava fruits (Psidium guajava L.) and canned puree.
Nishimura O, et al.
Journal of Agricultural and Food Chemistry, 37(1), 139-142 (1989)
The volatile constituents of roasted coffee.
Johnston WR & Frey CN
Journal of the American Chemical Society, 60(7), 1624-1627 (1938)
Identification of volatile allelochemicals fromAmaranthus palmeri S. Wats.
Connick WJ, et al.
Journal of Chemical Ecology, 13(3), 463-472 (1987)
Osamu Inoue et al.
British journal of pharmacology, 158(3), 872-878 (2009-08-22)
A ketogenic diet has been used successfully to treat patients with intractable epilepsy, although the mechanism is unknown. Acetone has been shown to have an anticonvulsive effect in various animal models. The main purpose of this study was to determine
Ha Vinh Lam Nguyen et al.
Chemphyschem : a European journal of chemical physics and physical chemistry, 12(10), 1900-1905 (2011-03-30)
We report on the rotational spectrum of diethyl ketone, C(2)H(5)-C(=O)-C(2)H(5), as observed by Fourier transform microwave spectroscopy under pulsed molecular beam conditions. Almost all lines were split into narrow quartets in a range from 10 kHz up to 2 MHz
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