Basic information
- CAS
645-62-5- Standard SMILES
CCCC=C(C=O)CC- InChIKey
PYLMCYQHBRSDND-UHFFFAOYSA-N- Molecular formula
- C8H14O
- Average molar mass
- 126.2 g/mol
- Monoisotopic mass
- 126.10446507
Overview
See also: 2-Ethyl-3-propylacrolein (annotation moved to).
Names & identifiers
- Preferred name
- 2-Ethylhex-2-Enal
- IUPAC
- 2-ethylhex-2-enal
- English name
- 2-Ethyl-2-hexenal
- Molecular formula
- C8H14O
- Molecular weight
- 126.2
Names & synonyms
2-Ethylhex-2-enalRefChem:4719302-ethyl-2-hex-enalSCHEMBL366897SCHEMBL4144617CHEMBL3181995AKOS030253178SB85342DB-054689E0123NS00077503Q24735451
Show more names
(E)-2-ethylhex-2-enalCKB13642-Ethylhexenal2-ETHYL-2-HEXEL2-ethyl-2-hexenaα-Ethyl-2-hexenal2-ethyl-2-hexanal2-Ethyl-2-hexenal2-Hexenal,2-ethyl-
Database identifiers
- CAS
645-62-5- PubChem CID
- 12582
- DTXSID
DTXSID4025296- ChEMBL
CHEMBL3181995- EC Number
- 211-448-3
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 103
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 3.5 °C · 3.5°C (estimate)
- Boiling point
- 175 °C · 175°C(lit.)
- Density
- 0 · 0,85 g/cm3
- refractive index
- 1.449 to · 1.4490 to 1.4530
- FEMA
- 4612 · 4612 | 2-ETHYL-2-HEXENAL
- Flash point
- 68 °C · 68°C
- storage temp.
- -20 °C · Inert atmosphere,Store in freezer, under -20°C
- Appearance
- Light yellow to yellow Liquid
- Odor
- powerful odor
- biological source
- botanical
- Henry's Law Constant
- 5.2 · 5.2×10-2 mol/(m3Pa) at 25℃, Brockbank (2013)
- Stability
- Stable. Combustible. Incompatible with strong oxidizing agents.
- Major Application
- flavors and fragrances
- InChI
- InChI=1S/C8H14O/c1-3-5-6-8(4-2)7-9/h6-7H,3-5H2,1-2H3
- InChIKey
- PYLMCYQHBRSDND-UHFFFAOYSA-N
- SMILES
- C(=O)C(CC)=CCCC
- LogP
- 2.66 · 2.66
- Substances Added to Food (formerly EAFUS)
- 2 · 2-ETHYL-2-HEXENAL
- FDA UNII
- 69 YL9T443B · 69YL9T443B
- EPA Substance Registry System
- 2 · 2-Ethyl-2-hexenal (645-62-5)
- UNSPSC Code
- 12164502 · 12164502
- NACRES
- 21 · NA.21
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 315 · H315-H317-H318-H412
- Precautionary statements
- 261 · P261-P264-P273-P280-P302+P352-P305+P351+P338
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
- RIDADR
- 1760 · 1760
- WGK Germany
- 1 · WGK 1
- RTECS
- 6300000 · MP6300000
- TSCA
- TSCA listed
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 3 Eye · Aquatic Chronic 3Eye Dam. 1Skin Irrit. 2Skin Sens. 1
- Hazardous Substances Data
- 645 · 645-62-5(Hazardous Substances Data)
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 0.4% (3 of 708) of reports.
Warning
H315 (99.6%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 708 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationStatus: Active Update: 11-05-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/19089
Hazard Classes and CategoriesSkin Irrit. 2 (99.6%)
Safety data
- wgk
- WGK 1
- tsca
- TSCA listed
- rtecs
- MP6300000
- ridadr
- 1760
- risk_code
- 36/37/38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- safety_code
- 26-36/37/39
- Storage Class
- 10 - Combustible liquids
- Hazard statements
- H315-H317-H318-H412
- REACH Registrations
- Active
- Hazard Classifications
- Aquatic Chronic 3Eye Dam. 1Skin Irrit. 2Skin Sens. 1
- Precautionary statements
- P261-P264-P273-P280-P302+P352-P305+P351+P338
- Hazardous Substances Data
- 645-62-5(Hazardous Substances Data)
Chemistry & industry
Applications
UsesInsecticide, organic synthesis (intermediate), warning agents, and leak detectors.
General DescriptionYellow liquid. Floats on water.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers75 total
常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
湖北万得化工有限公司15377098680 15377098680 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海比阳实业有限公司+86-21-52699951; +8613917686115 · [email protected]
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
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Jinan Liheng Biotechnology Co., Ltd.15865262812 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
上海比阳实业有限公司+86-15021878111 · [email protected]
湖北成海化工有限公司027-59220433 18327245847 · [email protected]
湖北微斯汀科技有限公司027-61182895 13367240285 · [email protected]
湖北扬信医药科技有限公司0714-3999001 19171453112 · [email protected]
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
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PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
Qingdao Dexin Chemical Co., Ltd+86-15553333686 · [email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
上海兴鲁化工科技有限公司02120970332 · [email protected]
长沙晶康新材料科技有限公司0733-0731-85118349 18229890050 · [email protected]
上海堃睿化工科技有限公司+86-021-50935922
九鼎化学（上海）科技有限公司4009209199 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
广东翁江化学试剂有限公司0751-2886766 13927870850 · [email protected]
上海玻尔化学试剂有限公司19102157732 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
郑州阿尔法化工有限公司0371-53765687 18937137882 · [email protected]
上海百韧生物科技有限公司13564638271 · [email protected]
上海源叶生物科技有限公司13636370518 · [email protected]
武汉华翔科洁生物技术有限公司027-86638848 18627828293 · [email protected]
成都标样生物科技有限公司028-81700200 13308200041 · [email protected]
山东西亚化学有限公司4009903999 13395398332 · [email protected]
成都华纯科技有限公司400-1166-196 15982826727 · [email protected]
BOC Sciences[email protected]
Shanghai Acmec Biochemical Technology Co., Ltd.+86-18621343501 · [email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
湖北诺纳科技有限公司59209883 17386169806 · [email protected]
淄博广运化学有限公司18105338618 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
Additional notes
DefinitionChEBI: 2-ethyl-2-hexenal is a monounsaturated fatty aldehyde that is hex-2-enal substituted by an ethyl group at position 2. It has a role as a plant metabolite, a human metabolite and a flavouring agent. It is a monounsaturated fatty aldehyde and an enal.
Related reactions
18 records
Compound notes
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