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626-86-8 molecular structure
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6-ethoxy-6-oxohexanoic acid

ChemBase ID: 151508
Molecular Formular: C8H14O4
Molecular Mass: 174.19436
Monoisotopic Mass: 174.08920893
SMILES and InChIs

SMILES:
CCOC(=O)CCCCC(=O)O
Canonical SMILES:
CCOC(=O)CCCCC(=O)O
InChI:
InChI=1S/C8H14O4/c1-2-12-8(11)6-4-3-5-7(9)10/h2-6H2,1H3,(H,9,10)
InChIKey:
UZNLHJCCGYKCIL-UHFFFAOYSA-N

Cite this record

CBID:151508 http://www.chembase.cn/molecule-151508.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-ethoxy-6-oxohexanoic acid
IUPAC Traditional name
6-ethoxy-6-oxohexanoic acid
Synonyms
Mono-ethyl adipate
Adipic acid monoethyl ester
Ethyl hydrogen adipate
6-Ethoxy-6-oxohexanoic acid
吡酸乙酯
己二酸单乙酯
CAS Number
626-86-8
EC Number
210-966-7
MDL Number
MFCD00004419
PubChem SID
24847506
162245661
PubChem CID
12295

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 12295 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.451572  H Acceptors
H Donor LogD (pH = 5.5) -0.090846114 
LogD (pH = 7.4) -1.8543643  Log P 0.99335635 
Molar Refractivity 42.2567 cm3 Polarizability 16.831173 Å3
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
28-29 °C(lit.) expand Show data source
28-29°C expand Show data source
Boiling Point
179-181°C dec. expand Show data source
180 °C/18 mmHg(lit.) expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
0.98 g/mL at 25 °C(lit.) expand Show data source
0.980 expand Show data source
Refractive Index
1.4390 expand Show data source
n20/D 1.439(lit.) expand Show data source
RTECS
AV2030000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Linear Formula
HO2C(CH2)4CO2C2H5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 122769 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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