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85064-61-5 molecular structure
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2-(oxan-4-yl)acetic acid

ChemBase ID: 63188
Molecular Formular: C7H12O3
Molecular Mass: 144.16838
Monoisotopic Mass: 144.07864424
SMILES and InChIs

SMILES:
C1(CCOCC1)CC(=O)O
Canonical SMILES:
OC(=O)CC1CCOCC1
InChI:
InChI=1S/C7H12O3/c8-7(9)5-6-1-3-10-4-2-6/h6H,1-5H2,(H,8,9)
InChIKey:
PBXYNWPYMVWJAH-UHFFFAOYSA-N

Cite this record

CBID:63188 http://www.chembase.cn/molecule-63188.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(oxan-4-yl)acetic acid
IUPAC Traditional name
oxan-4-ylacetic acid
Synonyms
2-(oxan-4-yl)acetic acid
2-Tetrahydropyran-4-ylacetic acid
Tetrahydro-2H-pyran-4-ylacetic acid 97%
tetrahydropyran-4-ylacetic acid
Tetrahydropyranyl-4-acetic acid
CAS Number
85064-61-5
MDL Number
MFCD01631204
PubChem SID
162028927
PubChem CID
2773575

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5520134  H Acceptors
H Donor LogD (pH = 5.5) -0.60697514 
LogD (pH = 7.4) -2.3801954  Log P 0.38626155 
Molar Refractivity 35.9695 cm3 Polarizability 14.158536 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)
Melting Point
48-50°C expand Show data source
59 - 61°C expand Show data source
Hydrophobicity(logP)
0.057 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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