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7416-35-5 molecular structure
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5-(but-2-en-2-yl)-2,2-dimethyloxolane

ChemBase ID: 152877
Molecular Formular: C10H18O
Molecular Mass: 154.24932
Monoisotopic Mass: 154.1357652
SMILES and InChIs

SMILES:
C/C=C(\C)/C1CCC(O1)(C)C
Canonical SMILES:
C/C=C(/C1CCC(O1)(C)C)\C
InChI:
InChI=1S/C10H18O/c1-5-8(2)9-6-7-10(3,4)11-9/h5,9H,6-7H2,1-4H3
InChIKey:
LPEYLSKLVYWOEQ-UHFFFAOYSA-N

Cite this record

CBID:152877 http://www.chembase.cn/molecule-152877.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-(but-2-en-2-yl)-2,2-dimethyloxolane
IUPAC Traditional name
5-(but-2-en-2-yl)-2,2-dimethyloxolane
Synonyms
Ocimene quintoxide
(±)-2,2-Dimethyl-5-(1-methyl-1-propenyl)tetrahydrofuran
2,2-Dimethyl-5-(1-methylpropen-1-yl)tetrahydrofuran
Ocimene quintoxide
(±)-2,2-二甲基-5-(1-甲基-1-丙烯基)四氢呋喃
2,2-二甲基-5-(1-甲基丙烯-1-基)四氢呋喃
CAS Number
7416-35-5
EC Number
231-028-3
MDL Number
MFCD00270138
Beilstein Number
4797901
PubChem SID
24901838
162247020
24886713
PubChem CID
5363526
FEMA ID
3665
Flavis Number
13.09

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5363526 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6485116  LogD (pH = 7.4) 2.6485116 
Log P 2.6485116  Molar Refractivity 48.3989 cm3
Polarizability 18.884768 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
118.4 °F expand Show data source
48 °C expand Show data source
Density
0.865 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.446 expand Show data source
n20/D 1.4460(lit.) expand Show data source
Organoleptic
citrus expand Show data source
UN Number
1993 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
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1993 3/PG 3 expand Show data source
Purity
≥98% expand Show data source
≥98.5% (GC) expand Show data source
Grade
analytical standard, for terpene analysis expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Empirical Formula (Hill Notation)
C10H18O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W366501 external link
Packaging
1 kg in poly bottle
25, 100 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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