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1123-00-8 molecular structure
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2-cyclopentylacetic acid

ChemBase ID: 91119
Molecular Formular: C7H12O2
Molecular Mass: 128.16898
Monoisotopic Mass: 128.08372962
SMILES and InChIs

SMILES:
OC(=O)CC1CCCC1
Canonical SMILES:
OC(=O)CC1CCCC1
InChI:
InChI=1S/C7H12O2/c8-7(9)5-6-3-1-2-4-6/h6H,1-5H2,(H,8,9)
InChIKey:
YVHAIVPPUIZFBA-UHFFFAOYSA-N

Cite this record

CBID:91119 http://www.chembase.cn/molecule-91119.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-cyclopentylacetic acid
IUPAC Traditional name
cyclopentaneacetic acid
Synonyms
(Carboxymethyl)cyclopentane
Cyclopentylacetic acid
Cyclopentaneacetic acid
Cyclopentylacetic acid
2-cyclopentylacetic acid
环戊基乙酸
环戊乙酸
环戊基乙酸
CAS Number
1123-00-8
EC Number
214-368-7
MDL Number
MFCD00001387
Beilstein Number
2040821
PubChem SID
24847669
162077823
PubChem CID
71606

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.8639407  H Acceptors
H Donor LogD (pH = 5.5) 0.908365 
LogD (pH = 7.4) -0.861136  Log P 1.6341894 
Molar Refractivity 33.82 cm3 Polarizability 13.422073 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
12-14°C expand Show data source
Boiling Point
133-134 °C/23 mmHg(lit.) expand Show data source
133-134°C/23mm expand Show data source
231°C expand Show data source
Flash Point
109 °C expand Show data source
109°C expand Show data source
114°C(237°F) expand Show data source
228.2 °F expand Show data source
Density
1.022 g/mL at 25 °C(lit.) expand Show data source
1.023 expand Show data source
Refractive Index
1.453 expand Show data source
1.4530 expand Show data source
n20/D 1.453(lit.) expand Show data source
Hydrophobicity(logP)
1.897 expand Show data source
Storage Warning
Irritant/Stench/Keep Cold expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
R:36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
S:20-25-26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Purity
95% expand Show data source
97% expand Show data source
97+% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C5H9CH2CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05210885 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 125490 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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