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13103-40-7 molecular structure
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2-(oxan-2-yl)acetic acid

ChemBase ID: 17122
Molecular Formular: C7H12O3
Molecular Mass: 144.16838
Monoisotopic Mass: 144.07864424
SMILES and InChIs

SMILES:
C1(CCCCO1)CC(=O)O
Canonical SMILES:
OC(=O)CC1CCCCO1
InChI:
InChI=1S/C7H12O3/c8-7(9)5-6-3-1-2-4-10-6/h6H,1-5H2,(H,8,9)
InChIKey:
WRJWKHJGSNPGND-UHFFFAOYSA-N

Cite this record

CBID:17122 http://www.chembase.cn/molecule-17122.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(oxan-2-yl)acetic acid
IUPAC Traditional name
oxan-2-ylacetic acid
Synonyms
2-(oxan-2-yl)acetic acid
(Tetrahydro-pyran-2-yl)-acetic acid
CAS Number
13103-40-7
MDL Number
MFCD03990565
PubChem SID
160980429
PubChem CID
3159611

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3159611 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.5199056  H Acceptors
H Donor LogD (pH = 5.5) -0.27243236 
LogD (pH = 7.4) -2.043137  Log P 0.7496787 
Molar Refractivity 35.6087 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
49 - 51°C expand Show data source
Hydrophobicity(logP)
0.706 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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