Calcium stearate - Ca 6.6-7.4% , CAS No.1592-23-0

CAS: 1592-23-0 Cat. No.: C113301 분자식: C₃₆H₇₀CaO₄ 분자량: 607.02 Beilstein Registry Number: 3919698 EC 번호: 216-472-8

GRADE & PURITY Ca 6.6-7.4%

Synonyms

Calcium octadecanoate | Octadecanoic acid, calcium salt | Calcium distearate | Stearic Acid Calcium Salt

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

Calcium octadecanoate | Octadecanoic acid, calcium salt | Calcium distearate | Stearic Acid Calcium Salt

사양 및 순도

Ca 6.6-7.4%

보관 조건

Room temperature

배송

Normal

이름과 식별자

Pubchem Sid

488182104

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488182104

정식 스마일

CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2]

IUPAC Name

calcium;octadecanoate

InChIKey

CJZGTCYPCWQAJB-UHFFFAOYSA-L

INCHI

1S/2C18H36O2.Ca/c2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;/h2*2-17H2,1H3,(H,19,20);/q;;+2/p-2

이성체 SMILES

CCCCCCCCCCCCCCCCCC(=O)[O-].CCCCCCCCCCCCCCCCCC(=O)[O-].[Ca+2]

RTECS

WI3000000

분자량

607.02

Beilstein

3919698

Reaxy-Rn

3919698

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3919698&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 분류 Fatty Acyls
      • Subclass Fatty acids and conjugates

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Fatty Acyls
• Subclass: Fatty acids and conjugates
• Intermediate Tree Nodes: Not available
• Direct Parent: Long-chain fatty acids
• Alternative Parents: Straight chain fatty acids Carboxylic acid salts Organic calcium salts Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Not available
• Substituents: Long-chain fatty acid - Straight chain fatty acid - Carboxylic acid salt - Organic calcium salt - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organic salt - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound
• 설명: This compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
• External Descriptors: Not available

Data sources

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

화학 및 물리적 특성

• 용해성: Insoluble in water, slightly soluble in hot ethanol.
• 감도: Hygroscopic.
• 녹는점(°C): 175°C
• 분자량: 607.000 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 30
• Exact Mass: 606.49 Da
• Monoisotopic Mass: 606.49 Da
• Topological Polar Surface Area: 80.300 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 196.000
• 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: 3

XLogP3