Propyl Hexanoate - ≥98%(GC) , CAS No.626-77-7

CAS: 626-77-7 Cat. No.: P136440 분자식: C₉H₁₈O₂ 분자량: 158.24 EC 번호: 210-963-0 PubChem CID: 12293

GRADE & PURITY ≥98%(GC)

Synonyms

CHEBI:87365 | LMFA07010435 | AKOS008948029 | HY-W013616 | WE(3:0/6:0) | AI3-06014 | Propyl hexanoate, >=98%, FG | n-Propyl n-hexanoate | NSC53784 | NSC-53784 | SCHEMBL125719 | HTUIWRWYYVBCFT-UHFFFAOYSA-N | N-PROPYL HEXANOATE [FHFI] | Propyl hexanoate (nat

Storage

Room temperature

Shipped In

Normal

Specifications

동의어

CHEBI:87365 | LMFA07010435 | AKOS008948029 | HY-W013616 | WE(3:0/6:0) | AI3-06014 | Propyl hexanoate, >=98%, FG | n-Propyl n-hexanoate | NSC53784 | NSC-53784 | SCHEMBL125719 | HTUIWRWYYVBCFT-UHFFFAOYSA-N | N-PROPYL HEXANOATE [FHFI] | Propyl hexanoate (nat

사양 및 순도

≥98%(GC)

보관 조건

Room temperature

배송

Normal

순수함

≥98%(GC)

이름과 식별자

• Pubchem Sid: 488181612
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181612
• 정식 스마일: CCCCCC(=O)OCCC
• IUPAC Name: propyl hexanoate
• InChIKey: HTUIWRWYYVBCFT-UHFFFAOYSA-N
• INCHI: 1S/C9H18O2/c1-3-5-6-7-9(10)11-8-4-2/h3-8H2,1-2H3
• 이성체 SMILES: CCCCCC(=O)OCCC
• PubChem CID: 12293
• UN 번호: 3272
• 포장 그룹: III
• 분자량: 158.24
• Reaxy-Rn: 1752238

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 분류: Fatty Acyls
• Subclass: Fatty acid esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty acid esters
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty acid 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
• 설명: 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: Wax monoesters

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: n20/D 1.412 (lit.)
• 발화점(°C): 52°C(lit.)
• 끓는점(°C): 187 °C (lit.)
• 녹는점(°C): −69 °C (lit.)
• 분자량: 158.240 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 158.131 Da
• Monoisotopic Mass: 158.131 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 99.700
• 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

참고 문헌

1. Jiaxin Gong, Yu Ma, Lili Li, Yuxin Cheng, Yongguang Huang.  (2023)  Comparative characterization and contribution of key aroma compounds in the typical base liquor of Jiang-flavor Baijiu from different distributions in the Chinese Chishui River basin.  Food Chemistry-X,      [PMID:37868367] [10.1016/j.fochx.2023.100932]

2. Lingshan Li, Mei Fan, Yan Xu, Liang Zhang, Yu Qian, Yongqing Tang, Jinsong Li, Jinsong Zhao, Siqi Yuan, Jun Liu.  (2023)  Comparative Analysis of Volatile Flavor Compounds in Strongly Flavored Baijiu under Two Different Pit Cap Sealing Processes.  Foods,  12  (13): (2579).  [PMID:37444317] [10.3390/foods12132579]

3. Yu Mu, Jun Huang, Rongqing Zhou, Suyi Zhang, Hui Qin, Hanlan Tang, Qianglin Pan, Huifang Tang.  (2023)  Characterization of the differences in aroma-active compounds in strong-flavor Baijiu induced by bioaugmented Daqu using metabolomics and sensomics approaches.  FOOD CHEMISTRY,      [PMID:37247603] [10.1016/j.foodchem.2023.136429]

자주 묻는 질문

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 626-77-7, the molecular formula is C9H18O2, and the molecular weight is 158.24 g/mol. InChIKey HTUIWRWYYVBCFT-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.