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63621-96-5 molecular structure
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(2Z,4Z)-hexa-2,4-diene-1,6-diol

ChemBase ID: 142592
Molecular Formular: C6H10O2
Molecular Mass: 114.1424
Monoisotopic Mass: 114.06807956
SMILES and InChIs

SMILES:
C(O)/C=C\C=C/CO
Canonical SMILES:
OC/C=C\C=C/CO
InChI:
InChI=1S/C6H10O2/c7-5-3-1-2-4-6-8/h1-4,7-8H,5-6H2/b3-1-,4-2-
InChIKey:
UALGDSCLDIEGCQ-CCAGOZQPSA-N

Cite this record

CBID:142592 http://www.chembase.cn/molecule-142592.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z,4Z)-hexa-2,4-diene-1,6-diol
IUPAC Traditional name
(2Z,4Z)-hexa-2,4-diene-1,6-diol
Synonyms
cis,cis-Muconic alcohol
(2Z,4Z)-Hexa-2,4-diene-1,6-diol
cis,cis-2,4-Hexadiene-1,6-diol
(2Z,4Z)-己-2,4-二烯-1,6-二醇
顺,顺-2,4-己二烯-1,6-二醇
CAS Number
63621-96-5
MDL Number
MFCD10566029
Beilstein Number
5726151
PubChem SID
162236819
PubChem CID
55251671

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
711578 external link Add to cart Please log in.
Data Source Data ID
PubChem 55251671 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) -0.15424773  Log P -0.15424773 
Molar Refractivity 35.1908 cm3 Polarizability 12.537006 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 15.905161 
H Acceptors H Donor
LogD (pH = 5.5) -0.15424773 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38-43 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H317-H319-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (GC) expand Show data source
Empirical Formula (Hill Notation)
C6H10O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 711578 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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