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3128-07-2 molecular structure
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6-oxoheptanoic acid

ChemBase ID: 89685
Molecular Formular: C7H12O3
Molecular Mass: 144.16838
Monoisotopic Mass: 144.07864424
SMILES and InChIs

SMILES:
OC(=O)CCCCC(=O)C
Canonical SMILES:
CC(=O)CCCCC(=O)O
InChI:
InChI=1S/C7H12O3/c1-6(8)4-2-3-5-7(9)10/h2-5H2,1H3,(H,9,10)
InChIKey:
IZOQMUVIDMLRDC-UHFFFAOYSA-N

Cite this record

CBID:89685 http://www.chembase.cn/molecule-89685.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-oxoheptanoic acid
IUPAC Traditional name
5-aceto valeric acid
Synonyms
6-Oxoheptanoic acid
5-Acetylpentanoic acid
6-Oxoenanthic acid
6-Oxoheptanoic acid
5-Acetylvaleric acid
6-Ketoheptanoic acid
6-Oxoheptanoic acid
5-Acetylvaleric acid
5-乙酰戊酸
5-乙酰基戊酸
CAS Number
3128-07-2
EC Number
221-512-2
MDL Number
MFCD00051479
Beilstein Number
1362931
PubChem SID
162076548
24864809
PubChem CID
98810

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5920215  H Acceptors
H Donor LogD (pH = 5.5) -0.13727373 
LogD (pH = 7.4) -1.9128656  Log P 0.8202799 
Molar Refractivity 36.2901 cm3 Polarizability 14.260973 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Soluble in water expand Show data source
Melting Point
34-36°C expand Show data source
35-37 °C(lit.) expand Show data source
35-37°C expand Show data source
Boiling Point
138-140°C/1.5mm expand Show data source
158-162 °C/9 mmHg(lit.) expand Show data source
158-162°C/9mm expand Show data source
Flash Point
113 °C expand Show data source
113°C expand Show data source
235.4 °F expand Show data source
Density
1.059 expand Show data source
1.059 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.449 expand Show data source
1.4490 expand Show data source
Storage Warning
Corrosive expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3261 expand Show data source
UN3261 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
2 expand Show data source
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
RID/ADR
UN 3261 8/PG 2 expand Show data source
Purity
90% expand Show data source
96% expand Show data source
Grade
technical grade expand Show data source
Linear Formula
CH3CO(CH2)4CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 399361 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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