Hexaketocyclohexane

HCID 68240
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Basic information

CAS
527-31-1
Standard SMILES
O=C1C(=O)C(=O)C(=O)C(=O)C1=O
InChIKey
PKRGYJHUXHCUCN-UHFFFAOYSA-N
Molecular formula
C6O6
Average molar mass
168.06 g/mol
Monoisotopic mass
167.96948772

Names & identifiers

Preferred name
Hexaketocyclohexane
IUPAC
cyclohexane-1,2,3,4,5,6-hexone
English name
Hexaketocyclohexane octahydrate
Molecular formula
C6O6
Molecular weight
168.06

Names & synonyms

Cyclohexanehexone527-31-1hexaketocyclohexaneTriquinoylCyclohexanehexaonecyclohexane-1,2,3,4,5,6-hexoneTrichinoyl7ZR8062LFD1,2,3,4,5,6-CyclohexanehexoneNSC 65879J6.668KDTXSID80200662
Show more names
hexaoxocyclohexane octahydrateTrquinoylHexaketocycLohexane octahydrateTriquinoyl Hydrate>
EINECS 208-412-4NSC-65879RefChem:786175DTXCID10123153208-412-4cyclohexane-1,2,3,4,5,6-hexaoneHexaoxocyclohexaneUNII-7ZR8062LFD

Database identifiers

CAS
527-31-1
PubChem CID
68240
DTXSID
DTXSID80200662
UNII
7ZR8062LFD
EC Number
208-412-4
Nikkaji
J6.668K

Properties

Computed structural properties

XLogP
-0.7
Topological polar surface area
102 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
6
Rotatable bonds
0
Heavy atoms
12

Physicochemical properties

Melting point
99 °C · 99 °C (dec.)(lit.)
Boiling point
344.7 · 344.7±25.0 °C(Predicted)
Density
1.967 · 1.967±0.06 g/cm3(Predicted)
storage temp.
2 · 2-8°C
form
Powder
color
Beige to gray-brown

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]

P261, P271, P280, P302+P352, P304+P340, P317, P321, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (50%)

Safety data

wgk
3
hs_code
29142990
risk_code
20/21/22
Signal word
Warning
Symbol(GHS)
GHS07
hazard_code
Xn

Chemistry & industry

Applications

UsesHexaketocyclohexane octahydrate has been used in the preparation of hexaazatriphenylenehexacarbonitrile.

Upstream & downstream products

Suppliers100 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
山东春雨精细化工有限责任公司13561220159 · [email protected]
湖北昔少年生物科技有限公司0711-3700636 18827410479

Related reactions

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Compound notes

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