Citronellyl Acetate - ≥95%(GC) , CAS No.150-84-5

CAS: 150-84-5 Cat. No.: C153795 Molecular Weight: 198.31 EC Number: 205-775-0

GRADE & PURITY ≥95%(GC)

Synonyms

Acetic acid, 3,7-dimethyl-6-octen-1-yl ester | Cephreine | (+/-)-Citronellyl acetate | 6-Octen-l-ol, 3,7-dimethyl-, acetate | Citronellyl acetate | 3,7-Dimethyl-6-octen-1-ol acetate | 2-Octen-8-ol, 2,6-dimethyl-, acetate | Citronellyl acetate, >=95%, FCC,

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Acetic acid, 3, 7-dimethyl-6-octen-1-yl ester | Cephreine | (+/-)-Citronellyl acetate | 6-Octen-l-ol, 3, 7-dimethyl-, acetate | Citronellyl acetate | 3, 7-Dimethyl-6-octen-1-ol acetate | 2-Octen-8-ol, 2, 6-dimethyl-, acetate | Citronellyl acetate, >=95%, FCC,

Specifications & Purity

≥95%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 488180924
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180924
• Canonical Smiles: CC(CCC=C(C)C)CCOC(=O)C
• IUPAC Name: 3,7-dimethyloct-6-enyl acetate
• InChIKey: JOZKFWLRHCDGJA-UHFFFAOYSA-N
• INCHI: 1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
• Isomeric SMILES: CC(CCC=C(C)C)CCOC(=O)C
• RTECS: RH3422500
• Molecular Weight: 198.31
• Reaxy-Rn: 1723886
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1723886&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Fatty Acyls
      • Subclass Fatty alcohol esters

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Fatty Acyls
• Subclass: Fatty alcohol esters
• Intermediate Tree Nodes: Not available
• Direct Parent: Fatty alcohol esters
• Alternative Parents: Acyclic monoterpenoids Carboxylic acid esters Monocarboxylic acids and derivatives Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Fatty alcohol ester - Monoterpenoid - 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 fatty alcohol esters. These are ester derivatives of a fatty alcohol.
• External Descriptors: Acyclic monoterpenoids

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(Human)

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

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

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

Discover Target: ALOX15

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

Associated Targets(non-human)

Tetranychus urticae (2600 Activities)

Explore this target

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

Trpa1 Transient receptor potential cation channel subfamily A member 1 (1003 Activities)

Discover Target: Trpa1

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

Mechanisms of Action

Chemical and Physical Properties

• Refractive Index: 1.44
• Flash Point(°F): 112°C(lit.)
• Flash Point(°C): 112°C(lit.)
• Boil Point(°C): 173 °C/34 mmHg
• Molecular Weight: 198.300 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 198.162 Da
• Monoisotopic Mass: 198.162 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 190.000
• 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

References

1. Yingjie Fu, Yipeng Zhang, Shitong Zeng, Liwen Luo, Hui Xi, Peng Li, Dingzhong Wang, Tougen Liao, Jiajia Chen, Shihao Sun, Jianping Xie.  (2021)  The effect of long-chain alkanes on flavour release and olfactory characteristics of rose essential oil.  FLAVOUR AND FRAGRANCE JOURNAL,  37  (1): (72-80).  [PMID:] [10.1002/ffj.3681]

2. Yimeng Ren, Longzhu Zhou, Yujie Shi, Yanan Yu, Weihai Xing, Qingyu Zhao, Junmin Zhang, Yueyu Bai, Jing Li, Chaohua Tang.  (2024)  Effect of alterations in phospholipids and free fatty acids on aroma-active compounds in instant-boiled chuck tender, sirloin and silverside beef.  Heliyon,      [PMID:39253161] [10.1016/j.heliyon.2024.e36382]

3. Tianyu Dong, Zilong Tian, Shuwei Wang, Jie Sun, Haitao Chen, Shuqi Wang, Baoguo Sun.  (2024)  Identification of key off-flavor compounds during storage of fried pepper (Zanthoxylum bungeanum Maxim.) oils by sensory-directed flavor analysis and partial least squares regression (PLSR).  JOURNAL OF FOOD COMPOSITION AND ANALYSIS,      [PMID:] [10.1016/j.jfca.2024.106268]

4. Xin Zhang, Jinxiu Xu, Xianbing Xu, Shuhong Ye, Zhenyu Wang, Ming Du.  (2025)  Characterization of key aroma compounds in traditional Chinese red sour soup through the molecular sensory science technique..  Food Bioscience,      [PMID:] [10.1016/j.fbio.2025.107767]

5. Tianyu Dong, Shuwei Wang, Panpan Wu, Jie Sun, Haitao Chen, Shuqi Wang.  (2026)  Unraveling the influence of storage condition on off-flavor generation in fried pepper (Zanthoxylum bungeanum Maxim.) oil during storage through molecular sensory science and simulation experiment.  FOOD CHEMISTRY,      [PMID:41707273] [10.1016/j.foodchem.2026.148415]

6. Xiuqing Zheng, Jianna Yu, Mengting Huang, Jiaxu Liu, Jiaxing Li, Peixuan Huang, Lu Cheng, Binwang Yang, Haoran Huang, Zhuyue Peng, Wenjie Liu.  (2026)  Fourier Deconvolution Multiplexing Boosts Ion Throughput in Pinhole-Interfaced GC-IMS/MS for Synchronous Peak Identification.  ANALYTICAL CHEMISTRY,      [PMID:] [10.1021/acs.analchem.6c00104]