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113486-29-6,MFCD08741451
Catalog No.:AA0008OG
113486-29-6 | 3-Methylnonane-2,4-dione
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  • Technical Information
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Technical Information
Catalog Number:
AA0008OG
Chemical Name:
3-Methylnonane-2,4-dione
CAS Number:
113486-29-6
Molecular Formula:
C10H18O2
Molecular Weight:
170.2487
MDL Number:
MFCD08741451
IUPAC Name:
3-methylnonane-2,4-dione
InChI:
InChI=1S/C10H18O2/c1-4-5-6-7-10(12)8(2)9(3)11/h8H,4-7H2,1-3H3
InChI Key:
BGVBGAIWXAXBLP-UHFFFAOYSA-N
SMILES:
CCCCCC(=O)C(C(=O)C)C
EC Number:
601-256-1
FEMA Number:
4057
Properties
Computed Properties
 
Complexity:
161  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
170.131g/mol
Formal Charge:
0
Heavy Atom Count:
12  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
170.252g/mol
Monoisotopic Mass:
170.131g/mol
Rotatable Bond Count:
6  
Topological Polar Surface Area:
34.1A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.3  

Synonyms
 
3-methylnonane-2,4-dione 
3-methylnonane-2,4-dione 
AC1Q5C0B 
2,4-Nonanedione, 3-methyl 
SCHEMBL440884 
CTK4A8321 
BGVBGAIWXAXBLP-UHFFFAOYSA-N 
MFCD08741451 
AKOS006291299 
3-Methylnonane-2,4-dione (Mixture of isomers) 
J-002971 
3-Methyl-2,4-nonedione 
3-Methyl-2,4-nonanedione 
UNII-854O7EVF99 
3-Octylpentane-2,4-dione 
854O7EVF99 
AR-1F4185 
CID529481 
C10-H18-O2 
113669-50-4 
113486-29-6 
3-methyl-2,4-nonandione 
2,4-Nonanedione, 3-methyl- 
2,4-Nonanedione,3-methyl- 
ACMC-20beh8 
3-Methyl-2,4-nonandion 
AC1LB5C9 
Literature

Title: Determination of 3-methyl-2,4-nonanedione in red wines using methanol chemical ionization ion trap mass spectrometry.

Journal: Journal of chromatography. A 20110928

Title: Identification of volatile compounds responsible for prune aroma in prematurely aged red wines.

Journal: Journal of agricultural and food chemistry 20080709

Title: New constituents related to 3-methyl-2,4-nonanedione identified in green tea.

Journal: Journal of agricultural and food chemistry 20061129

Title: Freshness assessments of Moroccan sardine (Sardina pilchardus): comparison of overall sensory changes to instrumentally determined volatiles.

Journal: Journal of agricultural and food chemistry 20031217

Title: Aroma compounds formed from 3-methyl-2,4-nonanedione under photooxidative conditions.

Journal: Journal of agricultural and food chemistry 20030521

Title: Identification of potent odorants in different green tea varieties using flavor dilution technique.

Journal: Journal of agricultural and food chemistry 20020925

Title: Practical synthesis of 3-methylnonane-2,4-dione, an intense strawlike and fruity flavored compound.

Journal: Journal of agricultural and food chemistry 20010801

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