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66634-97-7 molecular structure
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(2E)-2,4-dimethylpent-2-enoic acid

ChemBase ID: 295850
Molecular Formular: C7H12O2
Molecular Mass: 128.16898
Monoisotopic Mass: 128.08372962
SMILES and InChIs

SMILES:
CC(C)/C=C(\C)/C(=O)O
Canonical SMILES:
CC(/C=C(/C(=O)O)\C)C
InChI:
InChI=1S/C7H12O2/c1-5(2)4-6(3)7(8)9/h4-5H,1-3H3,(H,8,9)/b6-4+
InChIKey:
DMHLGGQHOSTMJG-GQCTYLIASA-N

Cite this record

CBID:295850 http://www.chembase.cn/molecule-295850.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-2,4-dimethylpent-2-enoic acid
IUPAC Traditional name
(2E)-2,4-dimethylpent-2-enoic acid
Synonyms
2,4-Dimethyl-2-pentenoic acid, predominantly trans
2,4-二甲基-2-戊烯酸,主要为反式
CAS Number
66634-97-7
MDL Number
MFCD00209505
PubChem SID
180681381
PubChem CID
5362565

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
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Data Source Data ID
PubChem 5362565 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.1346045  H Acceptors
H Donor LogD (pH = 5.5) 1.5259447 
LogD (pH = 7.4) -0.19800329  Log P 2.0467205 
Molar Refractivity 36.4716 cm3 Polarizability 13.895591 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)
Density
0.949 expand Show data source
Refractive Index
1.4540 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
UN3265 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Hazard statements
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
Purity
99% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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