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Methyl heptine carbonate - 98%, high purity , CAS No.111-12-6

COA

Grade & Purity:

≥98%

Cas Number: 111-12-6
Molecular Weight: 154.21
Beilstein Registry Number: 1756887
EC Number: 203-836-6
MDL number: MFCD00009530
PubChem CID: 8092
PubChem SID: 488180687

In stock

Item Number

M107624

Grouped product items
SKU	Size	Availability	Price
M107624-5ml	5ml	2	$9.90
M107624-25ml	25ml	7	$30.90
M107624-100ml	100ml	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$81.90
M107624-500ml	500ml	Available within 4-8 weeks(?) Items will be manufactured post-order and can take 4-8 weeks. Thank you for your patience!	$364.90

View related series

Carbonyl compound (2335) carboxylic acid (2098)

Basic Description

Synonyms	NSC 72098 \| 2-Octynoic acid-methyl ester 1000 microg/mL in Acetonitrile \| J-002525 \| Methyl 2-octynate \| CAS-111-12-6 \| Methyloct-2-ynoate \| Methyl heptyne carbonate \| EN300-787196 \| FEMA No. 2729 \| MFCD00009530 \| InChI=1/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/
Specifications & Purity	≥98%
Storage Temp	Argon charged
Shipped In	Normal

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Lipids and lipid-like molecules
  - Class Fatty Acyls
    - Subclass Fatty acid esters

Kingdom	Organic compounds
Superclass	Lipids and lipid-like molecules
Class	Fatty Acyls
Subclass	Fatty acid esters
Intermediate Tree Nodes	Not available
Direct Parent	Fatty acid esters
Alternative Parents	Ynoate esters Methyl esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aliphatic acyclic compounds
Substituents	Fatty acid ester - Alpha,beta-unsaturated carboxylic ester - Ynoate ester - Methyl ester - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
Description	This compound belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
External Descriptors	Not available
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

Pubchem Sid	488180687
Pubchem Sid Url	https://pubchem.ncbi.nlm.nih.gov/substance/488180687
IUPAC Name	methyl oct-2-ynoate
INCHI	InChI=1S/C9H14O2/c1-3-4-5-6-7-8-9(10)11-2/h3-6H2,1-2H3
InChIKey	FRLZQXRXIKQFNS-UHFFFAOYSA-N
Smiles	CCCCCC#CC(=O)OC
Isomeric SMILES	CCCCCC#CC(=O)OC
WGK Germany	2
RTECS	RI2735000
Molecular Weight	154.21
Beilstein	1756887
Reaxy-Rn	1756887
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1756887&ln=

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

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

Analytical Chart:

Find and download the COA for your product by matching the lot number on the packaging.

6 results found

Lot Number	Certificate Type	Date	Item
D2318314	Certificate of Analysis	Jan 06, 2025	M107624
K2110430	Certificate of Analysis	Aug 02, 2023	M107624
K2110412	Certificate of Analysis	Aug 02, 2023	M107624
K2110427	Certificate of Analysis	Aug 02, 2023	M107624
K2110413	Certificate of Analysis	Aug 02, 2023	M107624
H1520117	Certificate of Analysis	Jan 05, 2023	M107624

Chemical and Physical Properties

Sensitivity	air sensitive
Refractive Index	1.446
Flash Point(°F)	192.2 °F
Flash Point(°C)	89 °C
Boil Point(°C)	217-220°C
Molecular Weight	154.210 g/mol
XLogP3	3.200
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	154.099 Da
Monoisotopic Mass	154.099 Da
Topological Polar Surface Area	26.300 Å²
Heavy Atom Count	11
Formal Charge	0
Complexity	170.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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