Citronellic Acid - ≥95% , CAS No.502-47-6

CAS: 502-47-6 Cat. No.: C153558 Formula: C₁₀H₁₈O₂ Molecular Weight: 170.25 Beilstein Registry Number: 4(2)1610 EC Number: 207-939-7

GRADE & PURITY ≥95%

Synonyms

SY267119 | MFCD00075195 | FEMA No. 3142 | CITRONELLIC ACID [INCI] | FT-0634039 | Z1255423445 | Citronellic acid | FT-0772986 | C1708 | CHEBI:80507 | FT-0693158 | 3(rs),7-dimethyl-6-octenoic acid | DTXSID1047106 | CAS-502-47-6 | Citronellic acid, 98% | Cal

Storage

Room temperature

Shipped In

Normal

Overview

application：

Citronellic acid was used in synthesis of stereoisomers of 3,11- dimethylnonacosan-2-one and 29-hydroxy-3,11-dimethylnonacosan-2-one.

Specifications

Synonyms

SY267119 | MFCD00075195 | FEMA No. 3142 | CITRONELLIC ACID [INCI] | FT-0634039 | Z1255423445 | Citronellic acid | FT-0772986 | C1708 | CHEBI:80507 | FT-0693158 | 3(rs),7-dimethyl-6-octenoic acid | DTXSID1047106 | CAS-502-47-6 | Citronellic acid, 98% | Cal

Specifications & Purity

≥95%

Storage

Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

Pubchem Sid

504751942

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751942

Canonical Smiles

CC(CCC=C(C)C)CC(=O)O

IUPAC Name

3,7-dimethyloct-6-enoic acid

InChIKey

GJWSUKYXUMVMGX-UHFFFAOYSA-N

INCHI

1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)

Isomeric SMILES

CC(CCC=C(C)C)CC(=O)O

WGK Germany

3

RTECS

RH3230000

Molecular Weight

170.25

Beilstein

4(2)1610

Reaxy-Rn

1422774

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1422774&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: Medium-chain fatty acids Methyl-branched fatty acids Unsaturated fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Acyclic monoterpenoid - Medium-chain fatty acid - Branched fatty acid - Methyl-branched fatty acid - Unsaturated fatty acid - Fatty acyl - Fatty acid - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - 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: Branched fatty acids

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

Associated Targets(non-human)

Musca domestica (713 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Insoluble in water.
• Refractive Index: 1.45
• Flash Point(°F): 235.4 °F
• Flash Point(°C): 113 °C
• Boil Point(°C): 121-122℃
• Molecular Weight: 170.250 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 170.131 Da
• Monoisotopic Mass: 170.131 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 167.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥95% purity (chemical assay). 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 502-47-6, the molecular formula is C10H18O2, and the molecular weight is 170.25 g/mol. InChIKey GJWSUKYXUMVMGX-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.