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637-65-0 molecular structure
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oxolan-2-ylmethyl propanoate

ChemBase ID: 141084
Molecular Formular: C8H14O3
Molecular Mass: 158.19496
Monoisotopic Mass: 158.09429431
SMILES and InChIs

SMILES:
CCC(=O)OCC1CCCO1
Canonical SMILES:
CCC(=O)OCC1CCCO1
InChI:
InChI=1S/C8H14O3/c1-2-8(9)11-6-7-4-3-5-10-7/h7H,2-6H2,1H3
InChIKey:
FMKCDSXOYLTWBR-UHFFFAOYSA-N

Cite this record

CBID:141084 http://www.chembase.cn/molecule-141084.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
oxolan-2-ylmethyl propanoate
IUPAC Traditional name
oxolan-2-ylmethyl propanoate
Synonyms
(+/-)-Tetrahydrofurfuryl propionate
N-Propionic acid tetrahydrofurfuryl ester
DL-Tetrahydrofurfuryl propionate
(Tetrahydrofuran-2-yl)methyl propionate
N-四氢糠醇丙酸酯
DL-丙酸四氢糠酯
(+/-)-丙酸四氢糠酯
CAS Number
637-65-0
EC Number
211-297-3
MDL Number
MFCD00047080
PubChem SID
24901455
162235319
PubChem CID
61183
FEMA ID
3058
Flavis Number
13.049

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 61183 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0416732  LogD (pH = 7.4) 1.0416732 
Log P 1.0416732  Molar Refractivity 40.2944 cm3
Polarizability 16.226404 Å3 Polar Surface Area 35.53 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
207 °C(lit.) expand Show data source
Flash Point
197.6 °F expand Show data source
92 °C expand Show data source
Density
1.04 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.438(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319 expand Show data source
GHS Precautionary statements
P305 + P351 + P338 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
Purity
≥96% expand Show data source
95+% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
Empirical Formula (Hill Notation)
C8H14O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W305805 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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