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112055-76-2 molecular structure
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5-decyl-2,3-dimethylcyclohexa-2,5-diene-1,4-dione

ChemBase ID: 130561
Molecular Formular: C18H28O2
Molecular Mass: 276.41372
Monoisotopic Mass: 276.20893014
SMILES and InChIs

SMILES:
CCCCCCCCCCC1=CC(=O)C(=C(C1=O)C)C
Canonical SMILES:
CCCCCCCCCCC1=CC(=O)C(=C(C1=O)C)C
InChI:
InChI=1S/C18H28O2/c1-4-5-6-7-8-9-10-11-12-16-13-17(19)14(2)15(3)18(16)20/h13H,4-12H2,1-3H3
InChIKey:
APNQQQRDLMWNLM-UHFFFAOYSA-N

Cite this record

CBID:130561 http://www.chembase.cn/molecule-130561.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-decyl-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
IUPAC Traditional name
5-decyl-2,3-dimethylcyclohexa-2,5-diene-1,4-dione
Synonyms
Decylplastoquinone
癸基质体醌
CAS Number
112055-76-2
MDL Number
MFCD00083305
PubChem SID
24894163
162224839
PubChem CID
5158539

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
D7786 external link Add to cart Please log in.
Data Source Data ID
PubChem 5158539 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 6.211883  LogD (pH = 7.4) 6.211883 
Log P 6.211883  Molar Refractivity 85.5091 cm3
Polarizability 32.82901 Å3 Polar Surface Area 34.14 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 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
Storage Temperature
-20°C expand Show data source
Purity
~75% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - D7786 external link
包装
10 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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