cis-3-Hexenyl hexanoate - 10mM in DMSO , CAS No.31501-11-8

CAS: 31501-11-8 Cat. No.: C423267 Molecular Weight: 198.3 EC Number: 250-661-6
AVAILABLE TO ORDER
GRADE & PURITY 10mM in DMSO
Synonyms
cis-Hexanoic acid, 3-hexenyl ester | FEMA No. 3403 | Cis-beta -hexenyl caproate | DTXCID5027560 | n-Caproic acid cis-3-hexen-1-yl ester | (Z)-3-hexenyl hexanoate | 3-Hexenyl hexanoate, (Z)- | 3Z-Hexenyl Caproate (Hexanoate) | WE(6:1(3Z)/6:0) | UNII-UYX8RF
Storage
Store at -80°C
Shipped In
Dry ice packs + Cold packs
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Size
Status
Price
Qty
1ml
C423267-1ml
1
$29.90
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Why this grade

10mM in DMSO for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Store at -80°C Ships Dry ice packs + Cold packs Check lot-specific COA for exact specifications.

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Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 11 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms
cis-Hexanoic acid, 3-hexenyl ester | FEMA No. 3403 | Cis-beta -hexenyl caproate | DTXCID5027560 | n-Caproic acid cis-3-hexen-1-yl ester | (Z)-3-hexenyl hexanoate | 3-Hexenyl hexanoate, (Z)- | 3Z-Hexenyl Caproate (Hexanoate) | WE(6:1(3Z)/6:0) | UNII-UYX8RF
Specifications & Purity
10mM in DMSO
Storage
Store at -80°C
Shipped In
Dry ice packs + Cold packs
This product requires cold chain shipping. Ground and other economy services are not available.
Names and Identifiers
Canonical SmilesCCCCCC(=O)OCCC=CCC
IUPAC Name[(Z)-hex-3-enyl] hexanoate
InChIKeyRGACQXBDYBCJCY-ALCCZGGFSA-N
INCHI1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-5-
Isomeric SMILES CCCCCC(=O)OCC/C=C\CC
WGK Germany 2
RTECS MO8380000
Molecular Weight 198.3
Reaxy-Rn 27912345
Reaxys-RN_link_address https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27912345&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

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🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

KingdomOrganic compounds
SuperclassLipids and lipid-like molecules
ClassFatty Acyls
SubclassFatty acid esters
Intermediate Tree Nodes Not available
Direct ParentFatty acid esters
Alternative Parents Carboxylic acid esters  Monocarboxylic acids and derivatives  Organic oxides  Hydrocarbon derivatives  Carbonyl compounds  
Molecular FrameworkAliphatic 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
DescriptionThis 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
3D Structure
Interactive Chemical Structure Model





Certificates(CoA,COO,BSE/TSE and Analysis Chart)
C of A & Other Certificates(BSE/TSE, COO):
Analytical Chart:
Chemical and Physical Properties
Refractive Index1.473
Flash Point(°F)104 °C
Flash Point(°C)104°C
Boil Point(°C)115°C
Molecular Weight198.300 g/mol
XLogP33.800
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count9
Exact Mass198.162 Da
Monoisotopic Mass198.162 Da
Topological Polar Surface Area26.300 Ų
Heavy Atom Count14
Formal Charge0
Complexity162.000
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
The total count of all stereochemical bonds1
Covalently-Bonded Unit Count1
Citations of This Product
References
1. Yujie Xu, Yaqin Liu, Jihong Yang, Hui Wang, Hanchen Zhou, Pandeng Lei.  (2023)  Manufacturing process differences give Keemun black teas their distinctive aromas.  Food Chemistry-X,      [PMID:37780253] [10.1016/j.fochx.2023.100865]
2. Yun-Feng Ma, Lang-Lang Gong, Meng-Qi Zhang, Xuan-Zheng Liu, Huan Guo, J. Joe Hull, Gui-Jun Long, Hong Wang, Youssef Dewer, Fan Zhang, Ming He, Peng He.  (2023)  Two Antenna-Enriched Carboxylesterases Mediate Olfactory Responses and Degradation of Ester Volatiles in the German Cockroach Blattella germanica.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:36920281] [10.1021/acs.jafc.2c08488]
3. Jihong Yang, Hanchen Zhou, Yaqin Liu, Hui Wang, Yujie Xu, Jianqin Huang, Pandeng Lei.  (2022)  Chemical constituents of green teas processed from albino tea cultivars with white and yellow shoots.  Food Chemistry: Molecular Sciences,      [PMID:36389341] [10.1016/j.fochms.2022.100143]
4. Hanchen Zhou, Yaqin Liu, Jihong Yang, Hui Wang, Yong Ding, Pandeng Lei.  (2022)  Comprehensive profiling of volatile components in Taiping Houkui green tea.  LWT-FOOD SCIENCE AND TECHNOLOGY,      [PMID:] [10.1016/j.lwt.2022.113523]
5. Jilai Cui, Xiaoting Zhai, Danyang Guo, Wenkai Du, Ting Gao, Jie Zhou, Wilfried G. Schwab, Chuankui Song.  (2021)  Characterization of Key Odorants in Xinyang Maojian Green Tea and Their Changes During the Manufacturing Process.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:34932338] [10.1021/acs.jafc.1c06473]
6. Dandan Qi, Aiqing Miao, Wei Chen, Wenwen Wang, Xiugu He, Chengying Ma.  (2021)  Characterization of the volatile compounds profile of the innovative broken oolong-black tea in comparison with broken oolong and broken black tea.  FOOD CONTROL,      [PMID:] [10.1016/j.foodcont.2021.108197]
7. Wei Chen, Dandan Qi, Wenwen Wang, Aiqing Miao, Chengying Ma.  (2021)  GC-MS analysis combined with sensory analysis revealed the various aroma characteristics of black tea resulted from different grafting rootstocks.  JOURNAL OF FOOD SCIENCE,  86  (3): (813-823).  [PMID:33569782] [10.1111/1750-3841.15612]
8. Zhihui Feng, Ming Li, Yifan Li, Xiaochun Wan, Xiaogen Yang.  (2019)  Characterization of the orchid-like aroma contributors in selected premium tea leaves.  FOOD RESEARCH INTERNATIONAL,      [PMID:32036905] [10.1016/j.foodres.2019.108841]
9. Chengying Ma, Junxing Li, Wei Chen, Wenwen Wang, Dandan Qi, Shi Pang, Aiqing Miao.  (2018)  Study of the aroma formation and transformation during the manufacturing process of oolong tea by solid-phase micro-extraction and gas chromatography–mass spectrometry combined with chemometrics.  FOOD RESEARCH INTERNATIONAL,      [PMID:29735074] [10.1016/j.foodres.2018.03.052]
10. Chengzhe Zhou, Jiaxin Fang, Shuaibo Shao, Cheng Zhang, Caiyun Tian, Zhengdong Zhang, Anru Zheng, Yuting Li, Siwei Deng, Changlian Wu, Shengjing Wen, Nadang Long, Zhong Wang, Yuqiong Guo.  (2026)  Decoding volatile compound-aroma attribute correlations in representative Oolong Teas of Fujian: An integrated objective quantification and GC–MS profiling method.  FOOD CHEMISTRY,      [PMID:41698277] [10.1016/j.foodchem.2026.148424]
11. Muxue Qin, Jingtao Zhou, Junyu Zhu, Bernard Ntezimana, Zehua Sun, Fuwei Guo, Jinjun Zhang, Youyue Zhang, Zhi Yu, Yuqiong Chen, De Zhang, Dejiang Ni.  (2026)  The Yellow Light Irradiation Promotes the Formation of a Distinct Floral Aroma in Steamed Green Tea.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:41755795] [10.1021/acs.jafc.5c13063]
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