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111-16-0 molecular structure
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heptanedioic acid

ChemBase ID: 1626
Molecular Formular: C7H12O4
Molecular Mass: 160.16778
Monoisotopic Mass: 160.07355886
SMILES and InChIs

SMILES:
OC(=O)CCCCCC(=O)O
Canonical SMILES:
OC(=O)CCCCCC(=O)O
InChI:
InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
InChIKey:
WLJVNTCWHIRURA-UHFFFAOYSA-N

Cite this record

CBID:1626 http://www.chembase.cn/molecule-1626.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
heptanedioic acid
IUPAC Traditional name
pimelic acid
Synonyms
Pentane-1,5-dicarboxylic acid
Pimelic acid
Heptanedioic acid
Pentane-1,5-dicarboxylic acid
Pimelic acid
Pimelic Acid
庚二酸
庚二酸
蒲桃酸
CAS Number
111-16-0
EC Number
203-840-8
MDL Number
MFCD00004425
Beilstein Number
1210024
Merck Index
147431
PubChem SID
24898545
24887550
46509165
160965083
PubChem CID
385
Wikipedia Title
Pimelic_acid

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 4.0450444  H Acceptors
H Donor LogD (pH = 5.5) -1.2892425 
LogD (pH = 7.4) -4.7686777  Log P 0.93522304 
Molar Refractivity 37.34 cm3 Polarizability 14.779827 Å3
Polar Surface Area 74.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
Log P 0.51  LOG S -1.08 
Solubility (Water) 1.33e+01 g/l 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
50 mg/mL at 20 oC [YALKOWSKY,SH & DANNENFELSER,RM (1992)] expand Show data source
ethanol: soluble0.1 g/mL, clear to very faintly hazy expand Show data source
Melting Point
102-106°C expand Show data source
103-105 °C expand Show data source
103-105 °C(lit.) expand Show data source
103-105°C expand Show data source
103–105 °C expand Show data source
Boiling Point
212 °C/10 mmHg(lit.) expand Show data source
212°C/10mm expand Show data source
212°C/10mm expand Show data source
272°C @ 100 mm expand Show data source
Decomposes expand Show data source
Density
1.28 g/cm3 expand Show data source
1.291 g/ml expand Show data source
1.329 expand Show data source
Hydrophobicity(logP)
0.61 [HANSCH,C ET AL. (1995)] expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
RTECS
TK3677000 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
Download expand Show data source
Download expand Show data source
German water hazard class
2 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
false expand Show data source
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
≥99.0% (GC) expand Show data source
95+% expand Show data source
98% expand Show data source
98+% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
HO2C(CH2)5CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals DrugBank DrugBank Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05217584 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02102658 external link
Crystalline
DrugBank - DB01856 external link
Item Information
Drug Groups experimental
Description A group of compounds that are derivatives of heptanedioic acid with the general formula R-C7H11O4. [PubChem]
Sigma Aldrich - P45001 external link
Packaging
25, 100 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P45001.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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