Basic information
- CAS
4219-24-3- Standard SMILES
CCC=CCC(=O)O- InChIKey
XXHDAWYDNSXJQM-UHFFFAOYSA-N- Molecular formula
- C6H10O2
- Average molar mass
- 114.14 g/mol
- Monoisotopic mass
- 114.06807956
Names & identifiers
- Preferred name
- Hex-3-enoic acid
- IUPAC
- hex-3-enoic acid
- English name
- cis-3-Hexenoic acid
- Molecular formula
- C6H10O2
- Molecular weight
- 114.14
Names & synonyms
hex-3-enoic acidRefChem:784359224-157-13-HEXENOIC ACID4219-24-3(Z)-hex-3-enoicacidSCHEMBL26621SCHEMBL132920SCHEMBL3102093DTXSID5063362AKOS025243627DA-05956
Show more names
FEMA 3170(3E)-3-Hexenoic acidNSC-267153-hexenoicacihydrosorbicacidC3 HEXENOIC ACIDHydrosorbic aciddelta3-hexenoicacidTIMTEC-BB SBB006610
NS00093518Q27121592
Database identifiers
- CAS
4219-24-3- PubChem CID
- 20200
- DTXSID
DTXSID5063362- EC Number
- 224-157-1
Properties
Computed structural properties
- XLogP
- 1.2
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 94
Experimental & physicochemical properties
Density0.958-0.971
Solubility(in ethanol)
Boiling Point208 °C
Refractive Index1.493-1.496
Physicochemical properties
- Melting point
- 12 °C · 12°C
- Boiling point
- 106 · 106-110°C/16mmHg
- Density
- 0.964 · 0.9640
- refractive index
- 1.4935 · 1.4935
- FEMA
- 3170 · 3170 | 3-HEXENOIC ACID
- FLAVIS Number
- 8.05 · 08.050 | Hex-3-enoic acid
- pka
- 4.51 · 4.51±0.10(Predicted)
- JECFA Number
- 317 · 317
- LogP
- 1.6 · 1.60
- Substances Added to Food (formerly EAFUS)
- 3 · 3-HEXENOIC ACID
- EPA Substance Registry System
- 3 · 3-Hexenoic acid (4219-24-3)
- Symbol(GHS)
- 5 · GHS05
- Signal word
- Danger
- Hazard statements
- 314 · H314
- Precautionary statements
- 260 · P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
- TSCA
- TSCA listed
- HS Code
- 29161995 · 29161995
- Toxicity
- 50 · mouse,LD50,intraperitoneal,1840mg/kg (1840mg/kg),Journal of Pharmacy and Pharmacology. Vol. 21, Pg. 85, 1969.
Safety & regulation
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (74.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 117 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Regulatory Information
Chemical: 3-Hexenoic acid
3-Hexenoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Corr. 1C (100%)；Eye Dam. 1 (74.4%)
Regulatory information
Regulatory Information
Chemical: 3-Hexenoic acid
3-Hexenoic acid: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- tsca
- TSCA listed
- hs_code
- 29161995
- Toxicity
- mouse,LD50,intraperitoneal,1840mg/kg (1840mg/kg),Journal of Pharmacy and Pharmacology. Vol. 21, Pg. 85, 1969.
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- Hazard statements
- H314
- Precautionary statements
- P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Chemistry & industry
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information3-Hexenoic acid: ACTIVE
Applications
DescriptionMay be synthesized by condensation of butyraldehyde and malonic acid; also formed during the distillation of ethyl paraconic acid.
OccurrenceReported found in yellow passion fruit, raspberry, hop oil, beer, white wine, cocoa, kiwifruit and black choke cherry.
UsesCIS-3-HEXENOIC ACID is used as gB 2760-96 specifies the permitted food flavorings.
Preparation methods
PreparationBy condensation of butyraldehyde and malonic acid; also formed during the distillation of ethyl paraconic acid.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers33 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
北京安司莫森技术有限公司010-82954736 13391601435 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
淄博容纳生物科技有限公司+86-86-13583358881 +8618560316533 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
北京伊诺凯科技有限公司400-810-7969 010-59572699 · [email protected]
南京多隆生物科技有限公司18905173768 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
湖北恒绿源科技有限公司027-88188016 18717196322 · [email protected]
西安乐纯化工有限责任公司029-15596886083 15596886083 · [email protected]
sgtlifesciences pvt ltd+91-8790379245 · [email protected]
安那莱（齐河）新材料科技有限公司18600642180（微信同） 13391601435 · [email protected]
南通市苏北化工原料有限公司0513-85290972 18762756250 · [email protected]
山东西亚化学有限公司4009903999 13395398332 · [email protected]
BOC Sciences[email protected]
山东小野化学股份有限公司0539-6362799 20）
武汉弘德悦欣医药科技有限公司02783850058 15377551550 · [email protected]
Nanjing Dolon Biotechnology Co.,Ltd.18905173768 · [email protected]
湖北美索伦科技有限公司13419562052 13419562052 · [email protected]
SUZHOU SENFEIDA CHEMICAL CO.,LTD+86-0512-83500002 +86-15195660023 · [email protected]
BOC Sciences+1-631-485-4226 · [email protected]
天津启格科技有限公司13012205621 · [email protected]
上海先臣化工有限公司+86-021-64606569 +86-18049800532 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 17389186172 · [email protected]
山东天铭生物科技发展有限责任公司400-9019001 400-901-9001
广东翁江化学试剂有限公司0751-2815983 13927872582 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
江苏艾康生物医药研发有限公司025-58859352 18651614124 · [email protected]
南通众合化工新材料有限公司0513-85666561 15950816326 · [email protected]
Additional notes
DefinitionChEBI: A hexenoic acid with the double bond at position 3.
Related reactions
2 records
Compound notes
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