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681-57-2 molecular structure
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2,2-dimethylpentanedioic acid

ChemBase ID: 79562
Molecular Formular: C7H12O4
Molecular Mass: 160.16778
Monoisotopic Mass: 160.07355886
SMILES and InChIs

SMILES:
OC(=O)CCC(C(=O)O)(C)C
Canonical SMILES:
OC(=O)CCC(C(=O)O)(C)C
InChI:
InChI=1S/C7H12O4/c1-7(2,6(10)11)4-3-5(8)9/h3-4H2,1-2H3,(H,8,9)(H,10,11)
InChIKey:
BTUDGPVTCYNYLK-UHFFFAOYSA-N

Cite this record

CBID:79562 http://www.chembase.cn/molecule-79562.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dimethylpentanedioic acid
IUPAC Traditional name
glutaric acid, 2,2-dimethyl-
Synonyms
2,2-Dimethylglutaric acid
2,2-Dimethylpentane-1,5-dioic acid
α,α-DIMETHYLGLUTARIC ACID (2,2)
2,2-dimethylpentanedioic acid
2,2-Dimethylpentanedioc acid
1,1-O-Dimethylpropane-1,3-dicarboxylic acid
2,2-Dimethylglutaric acid
2,2-二甲基戊二酸
CAS Number
681-57-2
EC Number
211-655-9
MDL Number
MFCD00004197
Beilstein Number
1768501
PubChem SID
162044325
24852317
24864891
PubChem CID
12681

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9977036  H Acceptors
H Donor LogD (pH = 5.5) -1.1613126 
LogD (pH = 7.4) -4.625469  Log P 1.1450863 
Molar Refractivity 37.2135 cm3 Polarizability 14.779827 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
82 - 86°C expand Show data source
82-86 °C expand Show data source
82-86 °C(lit.) expand Show data source
83-85°C expand Show data source
Hydrophobicity(logP)
0.803 expand Show data source
Storage Warning
Irritant 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
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
22-24/25 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98% expand Show data source
≥98.0% (T) expand Show data source
95% expand Show data source
98% expand Show data source
98+% expand Show data source
Grade
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
HOOCCH2CH2C(CH3)2COOH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05210057 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 205265 external link
Packaging
25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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