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Dinocap - 1000μg/ml,in Purge and Trap Methanol, high purity , CAS No.39300-45-3

COA

Grade & Purity:

1000μg/ml,in Purge and Trap Methanol

Cas Number: 39300-45-3
Molecular Weight: 364.39
Beilstein Registry Number: 2546978
EC Number: 254-408-0
PubChem CID: 5284389

In stock

Item Number

D141260

Grouped product items
SKU	Size	Availability	Price	Qty
D141260-1ml	1ml	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$116.90

Basic Description

Synonyms	Meptyldinocap \| 131-72-6 \| Meptyldinocap [ISO] \| OQU8KLU91P \| 2,4-Dinitro-6-(1-methylheptyl)phenyl crotonate \| 39300-45-3 \| (2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate \| 6119-92-2 \| 2-Butenoic acid, 2-(1-methylheptyl)-4,6-dinitrophenyl ester, (E)- \| 2,4-DNOPC \| 2-(1-Me
Specifications & Purity	1000μg/ml,in Purge and Trap Methanol
Storage Temp	Store at -20°C
Shipped In	Ice chest + Ice pads This product requires cold chain shipping. Ground and other economy services are not available.

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Phenol esters

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Phenol esters
Subclass	Not available
Intermediate Tree Nodes	Not available
Direct Parent	Phenol esters
Alternative Parents	Nitrobenzenes Phenoxy compounds Nitroaromatic compounds Fatty acid esters Enoate esters Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Monocarboxylic acids and derivatives Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic homomonocyclic compounds
Substituents	Phenol ester - Nitrobenzene - Phenoxy compound - Nitroaromatic compound - Fatty acid ester - Monocyclic benzene moiety - Fatty acyl - Enoate ester - Alpha,beta-unsaturated carboxylic ester - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Organic oxoazanium - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
Description	This compound belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group.
External Descriptors	C-nitro compound - enoate ester
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Names and Identifiers

IUPAC Name	(2,4-dinitro-6-octan-2-ylphenyl) (E)-but-2-enoate
INCHI	InChI=1S/C18H24N2O6/c1-4-6-7-8-10-13(3)15-11-14(19(22)23)12-16(20(24)25)18(15)26-17(21)9-5-2/h5,9,11-13H,4,6-8,10H2,1-3H3/b9-5+
InChIKey	NIOPZPCMRQGZCE-WEVVVXLNSA-N
Smiles	CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)C=CC
Isomeric SMILES	CCCCCCC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])OC(=O)/C=C/C
WGK Germany	3
RTECS	GQ5775000
UN Number	3082
Packing Group	III
Molecular Weight	364.39
Beilstein	2546978
Reaxy-Rn	2019736
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2019736&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

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Lot Number	Certificate Type	Date	Item
D1712086	Certificate of Analysis	Nov 15, 2022	D141260

Chemical and Physical Properties

Boil Point(°C)	138-140°C
Molecular Weight	364.400 g/mol
XLogP3	6.000
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	9
Exact Mass	364.163 Da
Monoisotopic Mass	364.163 Da
Topological Polar Surface Area	118.000 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	511.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	1
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	1
Covalently-Bonded Unit Count	1

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