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Safety Information

W221902

Sigma-Aldrich

Butyraldehyde

≥96.0%

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Synonym(s):
Butanal
Linear Formula:
CH3CH2CH2CHO
CAS Number:
Molecular Weight:
72.11
FEMA Number:
2219
Beilstein:
506061
EC Number:
Council of Europe no.:
91
MDL number:
UNSPSC Code:
12164502
PubChem Substance ID:
Flavis number:
5.003
NACRES:
NA.21

biological source

synthetic

Quality Level

grade

Kosher

reg. compliance

FDA 21 CFR 117

vapor density

2.5 (vs air)

vapor pressure

90 mmHg ( 20 °C)

Assay

≥96.0%

autoignition temp.

390 °F

expl. lim.

12.5 %

refractive index

n20/D 1.380 (lit.)

bp

75 °C (lit.)

mp

−96 °C (lit.)

density

0.8 g/mL at 25 °C (lit.)

application(s)

flavors and fragrances

Documentation

see Safety & Documentation for available documents

food allergen

no known allergens

Organoleptic

cocoa; green; musty; pungent

storage temp.

2-8°C

SMILES string

[H]C(=O)CCC

InChI

1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3

InChI key

ZTQSAGDEMFDKMZ-UHFFFAOYSA-N

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Biochem/physiol Actions

Taste at 10 ppm

Other Notes

Natural occurrence: Apple, pear, carrot, white bread, beer, cooked rice.

Disclaimer

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

Pictograms

FlameExclamation mark

Signal Word

Danger

Hazard Statements

Hazard Classifications

Eye Irrit. 2 - Flam. Liq. 2

WGK

WGK 1

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Regulatory Information

危险化学品

Certificates of Analysis (COA)

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Journal of computational chemistry, 29(3), 392-406 (2007-07-04)
The stepwise and concerted pathways for the McLafferty rearrangement of the radical cations of butanal (Bu(+)) and 3-fluorobutanal (3F-Bu(+)) are investigated with density functional theory (DFT) and ab initio methods in conjunction with the 6-311+G(d,p) basis set. A concerted transition
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