Deoxyshikonin
Basic information
- CAS
43043-74-9- Standard SMILES
CC(C)=CCCC1=CC(=O)c2c(O)ccc(O)c2C1=O- InChIKey
VOMDIEGPEURZJO-UHFFFAOYSA-N- Molecular formula
- C16H16O4
- Average molar mass
- 272.29 g/mol
- Monoisotopic mass
- 272.10485899
Overview
Deoxyshikonin is a hydroxy-1,4-naphthoquinone.
Names & identifiers
- Preferred name
- Deoxyshikonin
- IUPAC
- 5,8-dihydroxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione
- English name
- DEOXYSHIKONIN
- Molecular formula
- C16H16O4
- Molecular weight
- 272.3
Names & synonyms
Deoxyshikonin43043-74-9Arnebin 75,8-dihydroxy-2-(4-methylpent-3-enyl)naphthalene-1,4-dione1,4-Naphthalenedione, 5,8-dihydroxy-2-(4-methyl-3-pentenyl)-X908DXC99IDTXSID80195660NSC-179184C18133RefChem:34464DTXCID20118151678-136-0
Show more names
Arnebin VIIDeoxyalkanninAnhydroalkaninDeoxyshikonin>Deoxyshikonin, 10 mM in DMSO5,8-DIHYDROXY-2-(4-METHYL-3-PENTENYL)-1,4-NAPHTHALENEDIONE
J19.312G5,8-dihydroxy-2-(4-methylpent-3-en-1-yl)-1,4-dihydronaphthalene-1,4-dione5,8-Dihydroxy-2-(4-methyl-3-pentenyl)naphthoquinone #UNII-X908DXC99INSC 179184ARNEBIN-7orb1222265orb1301242
Database identifiers
- CAS
43043-74-9- PubChem CID
- 98914
- DTXSID
DTXSID80195660- ChEMBL
CHEMBL486627- ChEBI
CHEBI:81530- EC Number
- 678-136-0
- Nikkaji
- J19.312G
Properties
Computed structural properties
- XLogP
- 4.1
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 471
Physicochemical properties
- Melting point
- 91 °C · 91°C
- Boiling point
- 503.7 · 503.7±50.0 °C(Predicted)
- Density
- 1.269 · 1.269±0.06 g/cm3(Predicted)
- storage temp.
- 4 °C, · 4°C, protect from light
- solubility
- Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
- form
- Powder
- pka
- 7.42 · 7.42±0.20(Predicted)
- color
- Brown to reddish brown
- CAS DataBase Reference
- 43043 · 43043-74-9
- FDA UNII
- 908 DXC99I · X908DXC99I
- Symbol(GHS)
- 7 · GHS07,GHS08,GHS02
- Signal word
- Danger
- Hazard statements
- 315 · H315-H319-H304-H225
- Precautionary statements
- 501 · P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P331-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P310-P403+P235-P405
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS07,GHS08,GHS02
- safety_code
- 22-24/25
- Hazard statements
- H315-H319-H304-H225
- Precautionary statements
- P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P331-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P301+P310-P403+P235-P405
Chemistry & industry
Applications
UsesDeoxyshikonincan be used as a natural pigment in cosmetics and printing and dyeing industries, and has great development and application prospects.
Additional notes
DefinitionChEBI: Deoxyshikonin is a hydroxy-1,4-naphthoquinone.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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