Basic information
- CAS
1470-50-4- Standard SMILES
CCCCC/C=C/C(=O)O- InChIKey
CWMPPVPFLSZGCY-VOTSOKGWSA-N- Molecular formula
- C8H14O2
- Average molar mass
- 142.2 g/mol
- Monoisotopic mass
- 142.09937969
Overview
(2E)-oct-2-enoic acid is an olefinic fatty acid that is octanoic acid carrying a double bond at position 2 (the 2E-isomer). It has a role as an animal metabolite. It is a monounsaturated fatty acid, an olefinic fatty acid, a straight-chain fatty acid and a medium-chain fatty acid. It is a conjugate acid of a (2E)-oct-2-enoate.
Names & identifiers
- Preferred name
- trans-2-Octenoic acid
- IUPAC
- (E)-oct-2-enoic acid
- English name
- trans-2-Octenoic acid
- Molecular formula
- C8H14O2
- Molecular weight
- 142.2
Names & synonyms
trans-2-Octenoic acid1871-67-6(E)-2-Octenoic acid2-Octenoic acid, (2E)-(2E)-2-Octenoic acid(2E)-oct-2-enoic acidtrans-alpha-octenoic acidtrans-2-Octenoate(E)-2-OctenoateOct-2-enoic acid (E)UNII-C0057TJ59EFEMA NO. 3957
Show more names
2-OCTENOIC ACIDT2 OCTENOIC ACIDFEMA NUMBER 39572-OCTENOIC ACID 97%RARECHEM AL BK 01642-OCTENOIC ACID (TRANS-)2-Octenoic acid oct-2-enoic acid
C0057TJ59EC8:1n-6EINECS 217-491-42-Octenoic acid, trans-(E)-Oct-2-enoateCHEBI:86544DTXSID50904721(E)-2-OCTENOIC ACID [FHFI]
Database identifiers
- CAS
1470-50-4、1871-67-6- PubChem CID
- 5282714
- DTXSID
DTXSID50904721- ChEMBL
CHEMBL4277871- ChEBI
CHEBI:86544
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 116
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103]
LogP2.9
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.935-0.941
Flavoring AgentsEU Flavoring substances
Solubility
slightly
Insoluble in water; soluble in oils
Soluble (in ethanol)
Boiling Point
139.00 to 141.00 °C. @ 13.00 mm Hg
139-141 °C (13 mm Hg)
Melting Point5 - 6 °C
Refractive Index1.458-1.462
Physical Description
Liquid
Colourless liquid; Buttery, butterscotch aroma
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/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 45 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 2-Octenoic acid, (E)-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Octenoic acid, (2E)-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesSkin Corr. 1B (100%)
Safety data
- wgk
- 3
- ridadr
- UN 3265 8/PG 2
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- hazard_code
- C
- safety_code
- 26-27-28-36/37/39-45
- Hazard statements
- H314-H412-H290
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Metabolite PathwaysFatty Acid Biosynthesis
Uses & manufacturing
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Suppliers12 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
烟台盛凯伦生物制品有限公司13356901049 · [email protected]
烟台正信新材料科技有限公司13854547682 13854547682 · [email protected]
山东李比希生物医药科技有限公司15318973357; 15318973357 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
Qingdao Dexin Chemical Co., Ltd+86-15553333686 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
陕西缔都医药化工有限公司029-029-81120477 17792793610 · [email protected]
烟台盛凯伦化学科技有限公司13356901049 · [email protected]
Related reactions
4 records
Compound notes
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