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16,17-Dimethoxyviolanthrone

CAT: 0286-D35070-02Size: 25 gDry Ice: NoHazardous: No
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CAT#:0286-D35070-02Size:25 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
128-58-5
Synonyms
VAT Green 1; Jade Green Base; 16,17-Dimethoxydibenzanthrone
Pictogram
07 - Irritant
UDF Signal Word
Warning
MDL Number
MFCD00046331
Hazard Statement
H302 Harmful if swallowed; H312 Harmful in contact with skin; H315 Causes skin irritation; H319 Causes serious eye irritation; H332 Harmful if inhaled; H335 May cause respiratory irritation.
DOT Name
Not D.O.T.-Regulated
Precautions
P261 Avoid breathing dust/fume/gas/mist/vapors/spray; P280 Wear protective gloves/protective clothing/eye protection/face protection; P301+P312 IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell; P302+P352 IF ON SKIN: wash with plenty of soap and water; P304+P340 IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing; P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing; P332+P313 IF SKIN irritation occurs: Get medical advice/attention.

Chemical Information

C.I. Vat Green 1
CAS Number128-58-5
PubChem CID31410
IUPAC Name30,34-dimethoxynonacyclo[18.10.2.22,5.03,16.04,13.06,11.017,31.022,27.028,32]tetratriaconta-1(30),2(34),3(16),4(13),5(33),6,8,10,14,17(31),18,20(32),22,24,26,28-hexadecaene-12,21-dione
Molecular FormulaC36H20O4
Molecular Weight516.5
XLogP8
Topological Polar Surface Area52.6
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count40
Formal Charge0
Complexity971
SMILES
COC1=C2C3=C(C=CC4=C3C(=C1)C5=CC=CC=C5C4=O)C6=C7C2=C(C=C8C7=C(C=C6)C(=O)C9=CC=CC=C98)OC
InChI
InChI=1S/C36H20O4/c1-39-27-15-25-17-7-3-5-9-21(17)35(37)23-13-11-19-20-12-14-24-30-26(18-8-4-6-10-22(18)36(24)38)16-28(40-2)34(32(20)30)33(27)31(19)29(23)25/h3-16H,1-2H3
InChIKey
JXUKQCUPTNLTCS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of C.I. Vat Green 1
CAS: 128-58-5
CID: 31410
Formula: C36H20O4
MW: 516.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight516.5
XLogP38
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass516.13615911
Monoisotopic Mass516.13615911
Topological Polar Surface Area52.6 Ų
Heavy Atom Count40
Formal Charge0
Complexity971
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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