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3002-23-1 molecular structure
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6-methylheptane-2,4-dione

ChemBase ID: 76255
Molecular Formular: C8H14O2
Molecular Mass: 142.19556
Monoisotopic Mass: 142.09937969
SMILES and InChIs

SMILES:
O=C(CC(=O)CC(C)C)C
Canonical SMILES:
CC(CC(=O)CC(=O)C)C
InChI:
InChI=1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3
InChIKey:
IGMOYJSFRIASIE-UHFFFAOYSA-N

Cite this record

CBID:76255 http://www.chembase.cn/molecule-76255.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methylheptane-2,4-dione
IUPAC Traditional name
6-methylheptane-2,4-dione
Synonyms
6-Methylheptane-2,4-dione
ISOVALERYLACETONE
Isovalerylacetone
NSC 42238
NSC 42240
NSC 46469
NSC 94
6-Methyl-2,4-heptanedione
6-METHYL-2,4-HEPTANEDIONE
6-Methylheptane-2,4-dione
6-甲基-2,4-庚二酮
6-甲基庚烷-2,4-二酮
CAS Number
3002-23-1
EC Number
221-093-6
MDL Number
MFCD00008939
Beilstein Number
1751122
PubChem SID
162041162
24896837
PubChem CID
76354

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.7387056  H Acceptors
H Donor LogD (pH = 5.5) 1.7577597 
LogD (pH = 7.4) 1.5964954  Log P 1.7602574 
Molar Refractivity 39.8665 cm3 Polarizability 15.611934 Å3
Polar Surface Area 34.14 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
yellow expand Show data source
Boiling Point
183°C expand Show data source
73°C/18mm expand Show data source
78- 79 °C @ 20 mm expand Show data source
Flash Point
138.2 °F expand Show data source
58°C expand Show data source
58.9°C expand Show data source
58°C(136°F) expand Show data source
59 °C expand Show data source
Density
0.919 expand Show data source
0.92 g/ml expand Show data source
0.92 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4560 expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
Irritant expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
Flammable Flammable (F) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
1993 expand Show data source
UN1224 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Australian Hazchem
3Y expand Show data source
Risk Statements
36/37/38 expand Show data source
R:10-34 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
S:16-29-45-36/37/39-27/28 expand Show data source
Emergency Response Guidebook(ERG) Number
128 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A expand Show data source
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02155565 external link
Yellow liquid 1 ml = approx. 0.92 g
MP Biomedicals - 05215119 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - M3394 external link
包装
25 g in glass bottle
Application
Reactant involved in:
• Cyclocondensation and deacetylation of dibromo(phenylsulfonyl)propene derivatives for synthesis of disubstituted furans1
• Synthesis of dual activity effectors of angiotensin II type 1 receptors and peroxisome proliferator-activated receptor-γ 2
• Addition reactions with 1-alkynes3
• Knoevenagel condensation4
• Oxidative free radical reactions with 2-amino-1,4-benzoquinones5
• Mild oxidative cleavage for synthesis of carboxylic acids6

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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