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627-91-8 molecular structure
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6-methoxy-6-oxohexanoic acid

ChemBase ID: 69742
Molecular Formular: C7H12O4
Molecular Mass: 160.16778
Monoisotopic Mass: 160.07355886
SMILES and InChIs

SMILES:
C(=O)(CCCCC(=O)OC)O
Canonical SMILES:
COC(=O)CCCCC(=O)O
InChI:
InChI=1S/C7H12O4/c1-11-7(10)5-3-2-4-6(8)9/h2-5H2,1H3,(H,8,9)
InChIKey:
UOBSVARXACCLLH-UHFFFAOYSA-N

Cite this record

CBID:69742 http://www.chembase.cn/molecule-69742.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-methoxy-6-oxohexanoic acid
IUPAC Traditional name
6-methoxy-6-oxohexanoic acid
Synonyms
Monomethyl adipate
Adipic acid monomethyl ester
mono-Methyl adipate
Hexanedioic acid monomethyl ester
Methyl hydrogen adipate
Monomethyl adipate
mono-Methyl adipate
Adipic acid monomethyl ester
6-Methoxy-6-oxohexanoic acid
己二酸氢甲酯
己二酸单甲酯
己二酸单甲酯
己二酸氢甲酯
CAS Number
627-91-8
EC Number
211-019-0
MDL Number
MFCD00004418
Beilstein Number
1766411
PubChem SID
24845240
24890682
162035467
PubChem CID
12328

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polar Surface Area 63.6 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 4.3460717 
H Acceptors H Donor
LogD (pH = 5.5) -0.5450022  LogD (pH = 7.4) -2.2924287 
Log P 0.6365484  Molar Refractivity 37.5081 cm3
Polarizability 15.012891 Å3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
7-9 °C(lit.) expand Show data source
7-9°C expand Show data source
Boiling Point
134-135°C/2mm expand Show data source
162 °C/10 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
1.08 g/mL at 25 °C(lit.) expand Show data source
1.081 g/mL at 25 °C(lit.) expand Show data source
1.122 expand Show data source
Refractive Index
1.4420 expand Show data source
n20/D 1.441 expand Show data source
n20/D 1.441(lit.) expand Show data source
Storage Warning
IRRITANT 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
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.0% (T) expand Show data source
95+% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
purum expand Show data source
Linear Formula
HO2C(CH2)4CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - A26403 external link
Packaging
25, 100, 500 g in poly bottle
5 g in glass bottle

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • The formation of ketones from carboxylic acids is illustrated by the conversion of methyl hydrogen adipate to the mono-acid chloride using 1-chloro-N,N,2-trimethylpropenylamine, followed by Cu(I)-promoted reaction with butylmagnesium bromide: Chem. Lett., 1791 (1983); Org. Synth. Coll., 8, 441 (1993):
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PATENTS

PATENTS

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INTERNET

INTERNET

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