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2544-06-1 molecular structure
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3-methoxypropanoic acid

ChemBase ID: 150309
Molecular Formular: C4H8O3
Molecular Mass: 104.10452
Monoisotopic Mass: 104.04734412
SMILES and InChIs

SMILES:
COCCC(=O)O
Canonical SMILES:
COCCC(=O)O
InChI:
InChI=1S/C4H8O3/c1-7-3-2-4(5)6/h2-3H2,1H3,(H,5,6)
InChIKey:
YSIKHBWUBSFBRZ-UHFFFAOYSA-N

Cite this record

CBID:150309 http://www.chembase.cn/molecule-150309.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methoxypropanoic acid
IUPAC Traditional name
3-methoxypropanoic acid
Synonyms
3-Methoxypropionic acid
3-methoxypropanoic acid
3-甲氧基丙酸
CAS Number
2544-06-1
MDL Number
MFCD00042654
Beilstein Number
1743053
PubChem SID
24863316
162244470
PubChem CID
134442

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.410057  H Acceptors
H Donor LogD (pH = 5.5) -1.2827653 
LogD (pH = 7.4) -3.0406833  Log P -0.16045453 
Molar Refractivity 23.7965 cm3 Polarizability 9.41032 Å3
Polar Surface Area 46.53 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
116 °C/9 mmHg(lit.) expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
1.108 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.420 expand Show data source
n20/D 1.420(lit.) expand Show data source
Hydrophobicity(logP)
-0.325 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37/39 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
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
≥97.0% (GC) expand Show data source
95% expand Show data source
95+% expand Show data source
96% expand Show data source
Grade
purum expand Show data source
Linear Formula
CH3OCH2CH2COOH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 374547 external link
Packaging
10, 50 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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