Linalyl formate - ≥90% , CAS No.115-99-1

CAS: 115-99-1 Cat. No.: L475392 Formula: C₁₁H₁₈O₂ Molecular Weight: 182.26 EC Number: 204-120-6

GRADE & PURITY ≥90%

Synonyms

LINOLOOL, FORMATE | 3,7-dimethylocta-1,6-dien-3-yl formate | SCHEMBL135163 | Tox21_303366 | Q27258072 | CAS-115-99-1 | 3,7-Dimethyl-1,6-octadien-3-yl formate | EINECS 204-120-6 | NCGC00257272-01 | NSC46116 | NSC-46116 | JZOCDHMHLGUPFI-UHFFFAOYSA-N | FEMA

Storage

Room temperature

Overview

Description

Linalyl formate is found in the essential oils of rosewood, lemongrass andMurraya koenigiifruits oil.

Specifications

Synonyms

LINOLOOL, FORMATE | 3,7-dimethylocta-1,6-dien-3-yl formate | SCHEMBL135163 | Tox21_303366 | Q27258072 | CAS-115-99-1 | 3,7-Dimethyl-1,6-octadien-3-yl formate | EINECS 204-120-6 | NCGC00257272-01 | NSC46116 | NSC-46116 | JZOCDHMHLGUPFI-UHFFFAOYSA-N | FEMA

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

Pubchem Sid

488183433

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488183433

Canonical Smiles

CC(=CCCC(C)(C=C)OC=O)C

IUPAC Name

3,7-dimethylocta-1,6-dien-3-yl formate

InChIKey

JZOCDHMHLGUPFI-UHFFFAOYSA-N

INCHI

1S/C11H18O2/c1-5-11(4,13-9-12)8-6-7-10(2)3/h5,7,9H,1,6,8H2,2-4H3

Isomeric SMILES

CC(=CCCC(C)(C=C)OC=O)C

Molecular Weight

182.26

Reaxy-Rn

1722875

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1722875&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Acyclic monoterpenoids
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyclic monoterpenoid - 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 acyclic monoterpenoids. These are monoterpenes that do not contain a cycle.
• 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

Chemical and Physical Properties

• Refractive Index: n20/D 1.455 (lit.)
• Flash Point(°F): 186.8 °F - closed cup
• Flash Point(°C): 86 °C - closed cup
• Boil Point(°C): 100-103℃/10mmHg (lit.)
• Molecular Weight: 182.260 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 182.131 Da
• Monoisotopic Mass: 182.131 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 202.000
• 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