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695-06-7 molecular structure
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5-ethyloxolan-2-one

ChemBase ID: 90538
Molecular Formular: C6H10O2
Molecular Mass: 114.1424
Monoisotopic Mass: 114.06807956
SMILES and InChIs

SMILES:
O1C(CC)CCC1=O
Canonical SMILES:
CCC1CCC(=O)O1
InChI:
InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3
InChIKey:
JBFHTYHTHYHCDJ-UHFFFAOYSA-N

Cite this record

CBID:90538 http://www.chembase.cn/molecule-90538.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-ethyloxolan-2-one
IUPAC Traditional name
gamma-hexalactone
Synonyms
5-Ethyldihydro-2(3H)-furanone
gamma-Hexanolactone
gamma-Caprolactone
γ-Ethyl-γ-butyrolactone
γ-Caprolactone
γ-CAPROLACTONE
gamma-Caprolactone
γ-Caprolactone
γ-Hexalactone
γ-HEXALACTONE
γ-己醇内酯
γ-乙基-γ-丁内酯
γ-己内酯
γ-己内酯
CAS Number
695-06-7
EC Number
211-778-8
MDL Number
MFCD00005401
Beilstein Number
6114822
107260
PubChem SID
24852863
24858149
162077335
24901142
PubChem CID
12756
FEMA ID
2556
Council of Europe Number
2254
Flavis Number
10.021

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0886487  LogD (pH = 7.4) 1.0886487 
Log P 1.0886487  Molar Refractivity 29.2509 cm3
Polarizability 11.834835 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
-18°C expand Show data source
Boiling Point
218-219°C expand Show data source
219 °C(lit.) expand Show data source
219°C expand Show data source
Flash Point
208.4 °F expand Show data source
98 °C expand Show data source
98°C expand Show data source
98°C(208°F) expand Show data source
Density
1.023 g/mL at 25 °C(lit.) expand Show data source
1.025 expand Show data source
1.027 expand Show data source
Refractive Index
1.4390 expand Show data source
n20/D 1.439 expand Show data source
n20/D 1.439(lit.) expand Show data source
Organoleptic
herbaceous; sweet expand Show data source
Storage Warning
Irritant expand Show data source
RTECS
LU4220000 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
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
26 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
H319 expand Show data source
GHS Precautionary statements
P280-P264-P305+P351+P338-P337+P313 expand Show data source
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
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
Gene Information
human ... CYP1A2(1544) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥97.0% (GC) expand Show data source
≥98% expand Show data source
98% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C6H10O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05215753 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 05209758 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 303836 external link
Packaging
25 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 303836.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Sigma Aldrich - W255602 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5, 10 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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