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854702-18-4 molecular structure
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2-(oxolan-2-ylmethoxy)acetic acid

ChemBase ID: 17392
Molecular Formular: C7H12O4
Molecular Mass: 160.16778
Monoisotopic Mass: 160.07355886
SMILES and InChIs

SMILES:
C1(COCC(=O)O)CCCO1
Canonical SMILES:
OC(=O)COCC1CCCO1
InChI:
InChI=1S/C7H12O4/c8-7(9)5-10-4-6-2-1-3-11-6/h6H,1-5H2,(H,8,9)
InChIKey:
WUSSSFZIJIQZKA-UHFFFAOYSA-N

Cite this record

CBID:17392 http://www.chembase.cn/molecule-17392.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(oxolan-2-ylmethoxy)acetic acid
IUPAC Traditional name
(oxolan-2-ylmethoxy)acetic acid
Synonyms
(Tetrahydro-furan-2-ylmethoxy)-acetic acid
2-(oxolan-2-ylmethoxy)acetic acid
2-((tetrahydrofuran-2-yl)methoxy)acetic acid
(tetrahydrofuran-2-ylmethoxy)acetic acid
CAS Number
854702-18-4
MDL Number
MFCD07643288
PubChem SID
160980699
PubChem CID
5200331

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.9078655  H Acceptors
H Donor LogD (pH = 5.5) -1.576993 
LogD (pH = 7.4) -3.188388  Log P 0.021121772 
Molar Refractivity 37.3518 cm3 Polarizability 14.912783 Å3
Polar Surface Area 55.76 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
0.252 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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