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75-98-9 molecular structure
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2,2-dimethylpropanoic acid

ChemBase ID: 110770
Molecular Formular: C5H10O2
Molecular Mass: 102.1317
Monoisotopic Mass: 102.06807956
SMILES and InChIs

SMILES:
CC(C)(C)C(=O)O
Canonical SMILES:
OC(=O)C(C)(C)C
InChI:
InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)
InChIKey:
IUGYQRQAERSCNH-UHFFFAOYSA-N

Cite this record

CBID:110770 http://www.chembase.cn/molecule-110770.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dimethylpropanoic acid
IUPAC Traditional name
pivalic acid
Synonyms
Pivalic acid
Trimethylacetic acid
2,2-Dimethylpropionic acid
Pivalic acid
Neopentanoic acid
trimethylacetic acid
Pivalic acid
NEOPENTANOIC ACID
三甲基乙酸
2,2-二甲基丙酸
三甲基乙酸
特戊酸
CAS Number
75-98-9
EC Number
200-922-5
MDL Number
MFCD00004194
Beilstein Number
969480
Merck Index
147511
PubChem SID
162096467
24887585
24887586
24900421
PubChem CID
6417
CHEBI ID
45133
CHEMBL
322719
Chemspider ID
6177
Wikipedia Title
Pivalic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.9282084  H Acceptors
H Donor LogD (pH = 5.5) 0.9017428 
LogD (pH = 7.4) -0.8606092  Log P 1.5761907 
Molar Refractivity 26.3461 cm3 Polarizability 10.47515 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Soluble in alcohol, ether. Slightly soluble in water expand Show data source
Melting Point
31-35°C expand Show data source
32-35 °C(lit.) expand Show data source
35 °C expand Show data source
35.5°C expand Show data source
Boiling Point
163.7 °C expand Show data source
163.8°C expand Show data source
163-164 °C(lit.) expand Show data source
163-165°C expand Show data source
Flash Point
147.2 °F expand Show data source
63°C(145°F) expand Show data source
64 °C expand Show data source
Density
0.889 g/mL at 25 °C(lit.) expand Show data source
0.905 g/cm3 expand Show data source
0.91 expand Show data source
Vapor Pressure
9.75 mmHg ( 60 °C) expand Show data source
Vapor Density
3.6 (vs air) expand Show data source
RTECS
TO7700000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3261 expand Show data source
UN3261 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 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
21/22-34 expand Show data source
R:22-34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
S:26-27/28-36/37/39-46-64 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302 + H312-H314 expand Show data source
H314-H318-H302-H312 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
P280-P305+P351+P338-P309-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
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (GC) expand Show data source
≥99.0% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
puriss. expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3)3CCO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05216255 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - T71803 external link
Packaging
5, 100, 500 mL in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • In the presence of an Ag(II) species (from silver nitrate and ammonium persulfate in TFA), tert-butyl radicals are generated. With quinoline, the 2-tert-butyl substituted derivative is formed in high yield: Tetrahedron, 46, 2525 (1990), whereas for most other carboxylic acids, both 2- and 4-substitution usually occur.
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PATENTS

PATENTS

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INTERNET

INTERNET

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