Cinnamyl acetate - 10mM in DMSO , CAS No.103-54-8

CAS: 103-54-8 Cat. No.: C420427 분자식: C₁₁H₁₂O₂ 분자량: 176.21 EC 번호: 203-121-9

GRADE & PURITY 10mM in DMSO

Synonyms

NSC46109 | NSC-46109 | PhCH=CHCH2OAc | (E)-Cinnamyl acetate | BRN 2046000 | (2E)-3-phenylprop-2-en-1-yl acetate | 3-Phenyl-2-propen-1-ol acetate | Cinnamyl acetate [FHFI] | 3-Phenylallyl acetate | EINECS 203-121-9 | AKOS015891351 | CCG-266405 | CHEBI:1560

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

개요

Cinnamyl acetate is a fragrance ingredient. Palladium catalyzed allylic alkylation of cinnamyl acetate using sodium diethyl 2-methylmalonate and novel ferrocenyl Schiff base has been investigated.

Specifications

동의어

NSC46109 | NSC-46109 | PhCH=CHCH2OAc | (E)-Cinnamyl acetate | BRN 2046000 | (2E)-3-phenylprop-2-en-1-yl acetate | 3-Phenyl-2-propen-1-ol acetate | Cinnamyl acetate [FHFI] | 3-Phenylallyl acetate | EINECS 203-121-9 | AKOS015891351 | CCG-266405 | CHEBI:1560

사양 및 순도

10mM in DMSO

보관 조건

Store at -80°C

배송

Dry ice packs + Cold packs

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이름과 식별자

Pubchem Sid

528769473

정식 스마일

CC(=O)OCC=CC1=CC=CC=C1

IUPAC Name

[(E)-3-phenylprop-2-enyl] acetate

InChIKey

WJSDHUCWMSHDCR-VMPITWQZSA-N

INCHI

1S/C11H12O2/c1-10(12)13-9-5-8-11-6-3-2-4-7-11/h2-8H,9H2,1H3/b8-5+

이성체 SMILES

CC(=O)OC/C=C/C1=CC=CC=C1

WGK 독일

1

RTECS

GE2275000

분자량

176.21

Reaxy-Rn

2046000

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2046000&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Styrenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Styrenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Styrenes
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Styrene - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homomonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
• 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

• 굴절률: 1.54-1.543
• 발화점(°F): 235.4 °F
• 발화점(°C): 118°C
• 끓는점(°C): 265°C
• 분자량: 176.210 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 176.084 Da
• Monoisotopic Mass: 176.084 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 179.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1