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617-62-9 molecular structure
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2-methylpentanedioic acid

ChemBase ID: 107379
Molecular Formular: C6H10O4
Molecular Mass: 146.1412
Monoisotopic Mass: 146.0579088
SMILES and InChIs

SMILES:
CC(CCC(=O)O)C(=O)O
Canonical SMILES:
OC(=O)CCC(C(=O)O)C
InChI:
InChI=1S/C6H10O4/c1-4(6(9)10)2-3-5(7)8/h4H,2-3H2,1H3,(H,7,8)(H,9,10)
InChIKey:
AQYCMVICBNBXNA-UHFFFAOYSA-N

Cite this record

CBID:107379 http://www.chembase.cn/molecule-107379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methylpentanedioic acid
IUPAC Traditional name
α-methylglutaric acid
Synonyms
α-METHYLGLUTARIC ACID
2-Methylglutaric acid
2-Methylpentanedioic acid
2-甲基戊二酸
CAS Number
617-62-9
18069-17-5
EC Number
210-521-7
MDL Number
MFCD00002661
Beilstein Number
1723219
PubChem SID
24847930
162093691
PubChem CID
12046

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12046 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8942616  H Acceptors
H Donor LogD (pH = 5.5) -1.8974471 
LogD (pH = 7.4) -5.320138  Log P 0.589072 
Molar Refractivity 32.7125 cm3 Polarizability 12.971139 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
74-78°C expand Show data source
80-82 °C(lit.) expand Show data source
Boiling Point
214-215 °C/22 mmHg(lit.) expand Show data source
214-215°C/22mm expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
99% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
HOOCCH2CH2CH(CH3)COOH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05203489 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 129860 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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