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7424-91-1 molecular structure
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methyl 3,3-dimethoxypropanoate

ChemBase ID: 90217
Molecular Formular: C6H12O4
Molecular Mass: 148.15708
Monoisotopic Mass: 148.07355886
SMILES and InChIs

SMILES:
O(C)C(=O)CC(OC)OC
Canonical SMILES:
COC(=O)CC(OC)OC
InChI:
InChI=1S/C6H12O4/c1-8-5(7)4-6(9-2)10-3/h6H,4H2,1-3H3
InChIKey:
SMCVPMKCDDNUCQ-UHFFFAOYSA-N

Cite this record

CBID:90217 http://www.chembase.cn/molecule-90217.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3,3-dimethoxypropanoate
IUPAC Traditional name
methyl 3,3-dimethoxypropanoate
Synonyms
Methyl 3,3-dimethoxypropionate
3,3-Dimethoxypropionic acid methyl ester
Malonaldehydic acid dimethyl acetal methyl ester
Methyl 3,3-dimethoxypropionate
Methyl 3,3-dimethoxypropanoate
3,3-二甲氧基丙酸甲酯
CAS Number
7424-91-1
EC Number
231-055-0
MDL Number
MFCD00010650
Beilstein Number
1561517
PubChem SID
24857333
162077055
PubChem CID
81924

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.2643421  LogD (pH = 7.4) 0.2643421 
Log P 0.2643421  Molar Refractivity 34.3467 cm3
Polarizability 14.031475 Å3 Polar Surface Area 44.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
73-78°C/20mm expand Show data source
76-77°C/20mm expand Show data source
77 °C/20 mmHg(lit.) expand Show data source
Flash Point
150.8 °F expand Show data source
65°C(149°F) expand Show data source
66 °C expand Show data source
66°C expand Show data source
Density
1.045 expand Show data source
1.045 g/mL at 25 °C(lit.) expand Show data source
1.06 expand Show data source
Refractive Index
1.4100 expand Show data source
n20/D 1.41(lit.) expand Show data source
Hydrophobicity(logP)
-0.316 expand Show data source
Storage Warning
Irritant 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
GHS Hazard statements
H227 expand Show data source
GHS Precautionary statements
P210-P280-P370+P378A-P403+P235-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
96% expand Show data source
97% expand Show data source
Linear Formula
(CH3O)2CHCH2CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 288322 external link
Packaging
5, 25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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