α-Terpineol - ≥80%(GC), mixture of isomers , CAS No.98-55-5

CAS: 98-55-5 Cat. No.: A151627 分子式: C₁₀H₁₈O 分子量: 154.25 Beilstein Registry Number: 6(4)251 EC番号: 202-680-6

GRADE & PURITY ≥80%(GC), mixture of isomers

Synonyms

CHEBI:22469 | 1-Menthene-8-ol | CAS-8000-41-7 | D70165 | ALPHA-TERPINEOL [FCC] | DSSTox_GSID_40775 | ALPHA-TERPINEOL [HSDB] | 3-Cyclohexene-1-methanol, .alpha.,.alpha.4-trimethyl- | PC 593 | TERPIN MONOHYDRATE IMPURITY A [EP IMPURITY] | UNII-21334LVV8W |

Storage

Room temperature,Argon charged,Desiccated

Shipped In

Normal

概要

α-Terpineol is a monoterpene alcohol. It is one of the components responsible for the antifungal activity in Melaleuca alternifolia (tea tree) essential oil.[1] The reaction rate constant of α-terpineol with the OH radical and ozone was found to be (1.9±0.5)×10-10cm3 molecule-1s-1 and (3.0±0.2)×10-16cm3 molecule-1s-1, respectively.

Specifications

同義語

CHEBI:22469 | 1-Menthene-8-ol | CAS-8000-41-7 | D70165 | ALPHA-TERPINEOL [FCC] | DSSTox_GSID_40775 | ALPHA-TERPINEOL [HSDB] | 3-Cyclohexene-1-methanol, .alpha.,.alpha.4-trimethyl- | PC 593 | TERPIN MONOHYDRATE IMPURITY A [EP IMPURITY] | UNII-21334LVV8W |

仕様と純度

≥80%(GC), mixture of isomers

保管条件

Room temperature,Argon charged,Desiccated

入荷

Normal

純度

≥80%(GC)

名前と識別子

パブケム・シド

488182345

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488182345

カノニカル・スマイル

CC1=CCC(CC1)C(C)(C)O

IUPAC Name

2-(4-methylcyclohex-3-en-1-yl)propan-2-ol

InChIKey

WUOACPNHFRMFPN-UHFFFAOYSA-N

INCHI

1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3

異性体SMILES

CC1=CCC(CC1)C(C)(C)O

RTECS

WZ6700000

分子量

154.25

Beilstein

6(4)251

Reaxy-Rn

1906604

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1906604&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • 分類 Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• 分類: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Menthane monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Tertiary alcohols Hydrocarbon derivatives
• Molecular Framework: Aliphatic homomonocyclic compounds
• Substituents: P-menthane monoterpenoid - Monocyclic monoterpenoid - Tertiary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes.
• External Descriptors: a monoterpenol

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

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作用メカニズム

化学的性質と物理的性質

• 溶解度: Solubility in water: Practically Insoluble; Degree of Solubility in water: 1,980 mg/l 20 °C; Very soluble in Ether,Alcohol
• 屈折率: 1.483
• 引火点（°F）: 194°F
• 引火点（°C）: 90℃
• 沸点（°C）: 210-219℃
• 融点（°C）: 31-32℃
• 分子量: 154.250 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 154.136 Da
• Monoisotopic Mass: 154.136 Da
• Topological Polar Surface Area: 20.200 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 168.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1