CAS 459-80-3 Geranic acid (HCID 5275520)

基本情報

CAS: 459-80-3
標準SMILES: CC(C)=CCC/C(C)=C/C(=O)O
InChIKey: ZHYZQXUYZJNEHD-VQHVLOKHSA-N
分子式: C10H16O2
平均分子量: 168.23 g/mol
単同位体質量: 168.11502975

概要

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.

名称と識別子

優先名称: Geranic acid
IUPAC: (2E)-3,7-dimethylocta-2,6-dienoic acid
現地名: (2E)-3,7-ジメチル-2,6-オクタジエン酸
英語名: 2,6-Octadienoic acid, 3,7-dimethyl-, (E)-
分子式: C10H16O2
分子量: 168.23

名称と別名

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)-

名称をさらに表示

(2E)-3,7-ジメチル-2,6-オクタジエン酸(E)-3,7-ジメチル-2,6-オクタジエン酸ゲラン酸a(3E)-3,7-ジメチル-2,6-オクタジエン酸trans-ゲラン酸(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

データベース識別子

CAS: 459-80-3、4698-08-2
PubChem CID: 5275520

物性

構造計算による物性

XLogP: 3.1
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 4
重原子数: 12
形式電荷: 0
複雑度: 208

実験および物理化学的性質

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

物理化学的性質

安全と法規制

危険有害性情報

Regulatory Information · 3 件

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Commission Regulation (EC) No 1565/2000 (Repealed by Com.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.

安全データ

tsca: TSCA listed

化学と産業

用途と製造

UsesUsed as a flavoring agent; [FDA]

Use Classification · 2 件

Fragrance Ingredients

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information · 2 件

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

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

上流・下流製品情報

上流原料

6-Octenoic acid, 7-methyl-3-methylene-(2Z)-3,7-ジメチル-2,6-オクタジエン-1-アール (Z)-3,7-ジメチル-2,6-オクタジエン酸 (2E)-3,7-ジメチル-2,6-オクタジエン-1-オンシトラール (cis-, trans-混合物)

下流製品

(Z)-2-(3,3-ジメチルシクロヘキシリデン)エタノール

サプライヤー1 社

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

化合物ノート

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