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Basic Information
CAS No.: 6280-15-5
Name: 3-Methylpentanedial
Article Data: 9
Molecular Structure:
Molecular Structure of 6280-15-5 (3-Methylpentanedial)
Formula: C6H10 O2
Molecular Weight: 114.144
Synonyms: Glutaraldehyde,3-methyl- (6CI,7CI,8CI); 3-Methylglutaraldehyde; 3-Methylpentanedial; NSC 11063
Density: 0.931g/cm3
Boiling Point: 197.3°C at 760 mmHg
Flash Point: 69.6°C
Safety: Poison by skin contact. Moderately toxic by ingestion. A severe skin and eye irritant. When heated to decomposition it emits acrid smoke and irritating fumes. See also ALDEHYDES.
PSA: 34.14000
LogP: 0.80050
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Chemistry

Molecule structure of 3-Methyl glutaraldehyde (CAS NO.6280-15-5) :

IUPAC Name: 3-methylpentanedial 
Molecular Weight: 114.1424 g/mol
Molecular Formula: C6H10O2 
Density: 0.931 g/cm3 
Boiling Point: 197.3 °C at 760 mmHg 
Flash Point: 69.6 °C
Index of Refraction: 1.407
Molar Refractivity: 30.17 cm3
Molar Volume: 122.5 cm3
Polarizability: 11.96*10-24 cm3
Surface Tension: 29.6 dyne/cm 
Enthalpy of Vaporization: 43.35 kJ/mol
Vapour Pressure: 0.38 mmHg at 25 °C
XLogP3-AA: -0.1
H-Bond Acceptor: 2
Rotatable Bond Count: 4
Tautomer Count: 3
Exact Mass: 114.06808
MonoIsotopic Mass: 114.06808
Topological Polar Surface Area: 34.1
Heavy Atom Count: 8
Complexity: 68.6
Canonical SMILES: CC(CC=O)CC=O
InChI: InChI=1S/C6H10O2/c1-6(2-4-7)3-5-8/h4-6H,2-3H2,1H3
InChIKey of 3-Methyl glutaraldehyde (CAS NO.6280-15-5) : LUNMJPAJHJAGIS-UHFFFAOYSA-N

Toxicity Data With Reference

1.    

skn-rbt 10 mg/24H SEV

     AMIHBC    AMA Archives of Industrial Hygiene and Occupational Medicine. 10 (1954),61.
2.    

eye-rbt 250 µg SEV

     AMIHBC    AMA Archives of Industrial Hygiene and Occupational Medicine. 10 (1954),61.
3.    

orl-rat LD50:780 mg/kg

     AMIHBC    AMA Archives of Industrial Hygiene and Occupational Medicine. 10 (1954),61.
4.    

skn-rbt LD50:300 mg/kg

     AMIHBC    AMA Archives of Industrial Hygiene and Occupational Medicine. 10 (1954),61.

Safety Profile

Poison by skin contact. Moderately toxic by ingestion. A severe skin and eye irritant. When heated to decomposition it emits acrid smoke and irritating fumes. See also ALDEHYDES.

Specification

 3-Methyl glutaraldehyde (CAS NO.6280-15-5) is also called 3-Methyl pentanedial ; 3-Methyl-1,5-pentadial ; 3-Methylglutaraldehyde ; 3-Methylglutardialdehyde ; 4-01-00-03694 (Beilstein Handbook Reference) ; BRN 1739740
NSC 11063 ; Pentanedial, 3-methyl- ; Glutaraldehyde, 3-methyl- ; Pentanedial, 3-methyl- (9CI) . 3-Methyl glutaraldehyde (CAS NO.6280-15-5) is moderate toxic. It is flammable by open flame, heat and strong oxidants. It will produce stimulation smoke when buring. Keep it separate from oxidants.