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19830-09-2 molecular structure
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4-acetyl-4-methylheptanedioic acid

ChemBase ID: 295975
Molecular Formular: C10H16O5
Molecular Mass: 216.23104
Monoisotopic Mass: 216.09977361
SMILES and InChIs

SMILES:
CC(=O)C(C)(CCC(=O)O)CCC(=O)O
Canonical SMILES:
CC(=O)C(CCC(=O)O)(CCC(=O)O)C
InChI:
InChI=1S/C10H16O5/c1-7(11)10(2,5-3-8(12)13)6-4-9(14)15/h3-6H2,1-2H3,(H,12,13)(H,14,15)
InChIKey:
LYBQMKJABQTTFJ-UHFFFAOYSA-N

Cite this record

CBID:295975 http://www.chembase.cn/molecule-295975.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-acetyl-4-methylheptanedioic acid
IUPAC Traditional name
4-acetyl-4-methylheptanedioic acid
Synonyms
4-Acetyl-4-methylheptanedioic acid
3-Acetyl-3-methylpentane-1,5-dicarboxylic acid
4-Acetyl-4-methylpimelic acid
4-乙酰-4-甲基庚二酸
CAS Number
19830-09-2
MDL Number
MFCD00052871
Beilstein Number
1789115
PubChem SID
180681506
PubChem CID
407651

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
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Data Source Data ID
PubChem 407651 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.00349  H Acceptors
H Donor LogD (pH = 5.5) -1.2961774 
LogD (pH = 7.4) -4.7673945  Log P 1.0436074 
Molar Refractivity 51.632 cm3 Polarizability 20.385193 Å3
Polar Surface Area 91.67 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
121-125°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
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
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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