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기본 정보
- CAS
1470-50-4- 표준 SMILES
CCCCC/C=C/C(=O)O- InChIKey
CWMPPVPFLSZGCY-VOTSOKGWSA-N- 분자식
- C8H14O2
- 평균 분자량
- 142.2 g/mol
- 단동위원소 질량
- 142.09937969
개요
(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.
이름 및 식별자
- 우선 이름
- trans-2-Octenoic acid
- IUPAC
- (E)-oct-2-enoic acid
이름 및 동의어
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
이름 더 보기
C0057TJ59EC8:1n-6EINECS 217-491-42-Octenoic acid, trans-(E)-Oct-2-enoateCHEBI:86544DTXSID50904721(E)-2-OCTENOIC ACID [FHFI]
데이터베이스 식별자
- CAS
1470-50-4、1871-67-6- PubChem CID
- 5282714
- DTXSID
DTXSID50904721- ChEMBL
CHEMBL4277871- ChEBI
CHEBI:86544- UNII
- C0057TJ59E
- EC Number
- 217-491-4
- Nikkaji
- J98.019F、J98.020J
물성
구조 계산 물성보충 중
- XLogP
- 2.7
- 극성 표면적
- 37.3 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 116
실험 및 물리화학적 성질
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
Collision Cross Section141.13 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
안전 및 규제
GHS 분류
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.
유해성 정보
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%)
화학 및 산업
약리 정보
Cellular LocationsExtracellular
Metabolite PathwaysFatty Acid Biosynthesis
용도 및 제조
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
공급사12 곳
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]
烟台博运生物科技有限公司13793517650 13793517650 · [email protected]
Xuzhou B&C Chemical Technology Co., Ltd+86-400-0516-021 +86-15190678838 · [email protected]
徐州博康化学科技股份有限公司051686297676 · [email protected]
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