2,6-옥타디엔산,3,7-디메틸-,(E)-

Geranic acid

HCID 5275520
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기본 정보

CAS
459-80-3
표준 SMILES
CC(C)=CCC/C(C)=C/C(=O)O
InChIKey
ZHYZQXUYZJNEHD-VQHVLOKHSA-N
분자식
C10H16O2
평균 분자량
168.23 g/mol
단동위원소 질량
168.11502975

개요

Geranic acid is a polyunsaturated fatty acid that is octa-2,6-dienoic acid bearing two methyl substituents at positions 3 and 7 (the 2E-isomer). It has a role as a pheromone, an antifungal agent, an EC 1.14.18.1 (tyrosinase) inhibitor, a melanin synthesis inhibitor and a plant metabolite. It is a monoterpenoid, a polyunsaturated fatty acid, a methyl-branched fatty acid and an alpha,beta-unsaturated monocarboxylic acid. It is a conjugate acid of a geranate.

이름 및 식별자

우선 이름
Geranic acid
IUPAC
(2E)-3,7-dimethylocta-2,6-dienoic acid
현지명
2,6-옥타디엔산,3,7-디메틸-,(E)-
영어명
2,6-Octadienoic acid, 3,7-dimethyl-, (E)-
분자식
C10H16O2
분자량
168.23

이름 및 동의어

GERANIC ACID459-80-3(2E)-3,7-dimethylocta-2,6-dienoic acid4698-08-2trans-geranic acid(E)-3,7-dimethylocta-2,6-dienoic acid2,6-Octadienoic acid, 3,7-dimethyl-3,7-Dimethyl-2,6-octadienoic acid(E)-geranic acidGeranoic acidDecaprenoic acidGeranic acid, (2E)-
이름 더 보기
2,6-옥타디엔산,3,7-디메틸-,(E)-(E)-3,7-Dimethyl-2,6-octadienoic acid(3E)-3,7-Dimethyl-2,6-octadienoic acid2,6-Octadienoic acid, 3,7-dimethyl-, (E)-
2,6-Octadienoic acid, 3,7-dimethyl-, (2E)-3,7-Dimethyl-2E,6-octadienoic acidNeric acidMFCD0003649310797G3M5YGeranic acid aEINECS 207-299-9UNII-PL902IKN0A

데이터베이스 식별자

CAS
459-80-3、4698-08-2
PubChem CID
5275520
DTXSID
DTXSID10109997
ChEMBL
CHEMBL170190
ChEBI
CHEBI:67264
UNII
10797G3M5Y
Nikkaji
J400F、J607F

물성

구조 계산 물성

XLogP
3.1
극성 표면적
37.3 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
2
회전 가능 결합 수
4
무거운 원자 수
12

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Organic Acids
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Unsaturated fatty acids [FA0103]
FragrancesFragrance Ingredient (Geranic acid) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.953-0.959
Flavoring AgentsEU Flavoring substances

물리화학적 성질

녹는점
81 °C · 81 °C
끓는 점
85 · 85-87 °C(Press: 0.03 Torr)
밀도
0.96 · 0.960±0.06 g/cm3(Predicted)
산도 계수 (pKa)
5.17 · 5.17±0.33(Predicted)
LogP
3.066 · 3.066 (est)
EPA
2 · 2,6-Octadienoic acid, 3,7-dimethyl-, (2E)- (4698-08-2)

안전 및 규제

유해성 정보

Regulatory Information · 3건

Chemical: 2,6-Octadienoic acid, 3,7-dimethyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2,6-Octadienoic acid, 3,7-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 2,6-Octadienoic acid, 3,7-dimethyl-: Environment tier I assessment
Hazards SummaryA moderate skin irritant; [RTECS] Safe when used as a flavoring agent in food; [EFSA] A skin and strong eye irritant; Harmful by skin absorption; [Alfa Aesar MSDS] See Geraniol.

안전 데이터

tsca
TSCA listed
기존화학 물질
KE-11586

화학 및 산업

용도 및 제조

UsesUsed as a flavoring agent; [FDA]
Use Classification · 2건

Fragrance Ingredients

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information · 2건

2,6-Octadienoic acid, 3,7-dimethyl-: ACTIVE

2,6-Octadienoic acid, 3,7-dimethyl-, (2E)-: INACTIVE

상·하류 제품 정보

공급사1 곳

天津始加生物医药科技有限公司15022261580 · [email protected]

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