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18020-65-0 molecular structure
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methyl 3-hydroxy-2-methylidenebutanoate

ChemBase ID: 146882
Molecular Formular: C6H10O3
Molecular Mass: 130.1418
Monoisotopic Mass: 130.06299418
SMILES and InChIs

SMILES:
CC(C(=C)C(=O)OC)O
Canonical SMILES:
COC(=O)C(=C)C(O)C
InChI:
InChI=1S/C6H10O3/c1-4(5(2)7)6(8)9-3/h5,7H,1H2,2-3H3
InChIKey:
VLCAYQIMSMPEBW-UHFFFAOYSA-N

Cite this record

CBID:146882 http://www.chembase.cn/molecule-146882.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-hydroxy-2-methylidenebutanoate
IUPAC Traditional name
methyl 3-hydroxy-2-methylidenebutanoate
Synonyms
Methyl 3-hydroxy-2-methylenebutyrate
3-羟基-2-亚甲基丁酸甲酯
CAS Number
18020-65-0
MDL Number
MFCD00192302
PubChem SID
24865264
162241074
PubChem CID
5080248

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
404667 external link Add to cart Please log in.
Data Source Data ID
PubChem 5080248 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.670037  H Acceptors
H Donor LogD (pH = 5.5) 0.44352904 
LogD (pH = 7.4) 0.443529  Log P 0.44352904 
Molar Refractivity 32.6111 cm3 Polarizability 12.963648 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
91 °C/20 mmHg(lit.) expand Show data source
Flash Point
109.4 °F expand Show data source
43 °C expand Show data source
Density
1.071 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.452(lit.) expand Show data source
UN Number
3272 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10 expand Show data source
Safety Statements
16 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3272 3/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
98% expand Show data source
Linear Formula
CH3CH(OH)C(=CH2)CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 404667 external link
Packaging
5 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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