Molfinder
主页
技术支持
关于我们
数据来源
数据统计
博客
Molecule
ID:109522
Structure
Similarity
Functional Group
Text
General Information
Structure
Molecular Formula
C₁₀H₁₆
Molecular Mass
136.23404
Exact Mass
136.12520051
Charge
0
InChI
InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3
InChIKey
GQVMHMFBVWSSPF-UHFFFAOYSA-N
Canonic Smiles
C/C=C(/C=C/C=C(C)C)\C
Isomeric Smiles
C/C=C(\C)/C=C/C=C(C)C
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.4212327
LogD (pH = 7.4)
3.4212327
Log P
3.4212327
Molar Refractivity
50.524
Polarizability
18.538834
Polar Surface Area
0.0
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...
Quote
Download
Navigation
General Information
Calculated Properties
•
RDKit
•
JChem
Data Source
•
Commercial Catalog
•
Academic Data
Names and Identifiers
•
IUPAC Traditional name
•
IUPAC name
•
Synonyms
Registration numbers
Properties
•
Physical Property
•
Product Information
•
Safety Information
Related Proteins
Molecular Spectra
Molecule Details
•
Sigma Aldrich
References
•
PubChem Literature
•
From Data Sources
Bioactivity
•
PubChem BioAssay
Data Source
Commercial Catalog
InterBioScreen
BB_NC-1504
STOCK1N-76838
Sigma Aldrich
289698
05700
MP Biomedicals
05211420
Academic Data
PubChem
5368821
Names and Identifiers
IUPAC Traditional name
2,6-dimethyl-octa-2,4,6-triene
IUPAC name
2,6-dimethylocta-2,4,6-triene
(4E,6E)-2,6-dimethylocta-2,4,6-triene
Synonyms
ALLO-OCIMENE
(4E,6E)-2,6-dimethylocta-2,4,6-triene
2,6-二甲基-2,4,6-辛三烯
别罗勒烯
2,6-Dimethyl-2,4,6-octatriene
Alloocimene
Registration numbers
EC Number
211-614-5
CAS Number
673-84-7
PubChem SID
162095302
24845866
24857209
PubChem CID
5368821
Beilstein Number
1719993
MDL Number
MFCD00009278
Molecule Details
Sigma Aldrich
289698
Packaging
250 mL in glass bottle
References
PubChem Literature
No Data Available
Click here to submit data
Bioactivity
PubChem BioAssay
Registration numbers
•
EC Number
•
CAS Number
•
PubChem SID
•
PubChem CID
•
Beilstein Number
•
MDL Number
Properties
Physical Property
Melting Point
-21°C
Source
Boiling Point
196-198°C
Source
73-75 °C/14 mmHg(lit.)
Source
Density
0.811 g/ml
Source
0.811 g/mL at 25 °C(lit.)
Source
Flash Point
69 °C
Source
156.2 °F
Source
Refractive Index
n20/D 1.542(lit.)
Source
n20/D 1.543
Source
Product Information
Certificate of Analysis
Download link
Source
Grade
technical grade
Source
technical
Source
Purity
80%
Source
~80% (GC)
Source
Linear Formula
CH3CH=C(CH3)CH=CHCH=C(CH3)2
Source
Derivatives & analogs of Natural Compounds
Source
Safety Information
MSDS Link
Download link
Source
Download link
Source
Download link
Source
Storage Temperature
2-8°C
Source
GHS Hazard statements
H302
Source
22
Source
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
Source
Acute toxicity (oral, dermal, inhalation), category 4
Skin irritation, category 2
Eye irritation, category 2
Skin sensitisation, category 1
Specific Target Organ Toxicity – Single exposure, category 3
3
Source
Warning
Source
Harmful (Xn)
Source
Source
Classification
Risk Statements
Personal Protective Equipment
GHS Pictograms
German water hazard class
GHS Signal Word
European Hazard Symbols