Citronellic acid

HCID 178762066

基本情報

CAS: 57030-77-0
標準SMILES: CC(C)=CCCC(C)CC(=O)O
InChIKey: GJWSUKYXUMVMGX-UHFFFAOYSA-N
分子式: C10H18O2
平均分子量: 170.25 g/mol

概要

Citronellic acid is a monounsaturated fatty acid that is oct-6-enoic acid carrying methyl groups at positions 3 and 7. It has a role as a flavouring agent and a plant metabolite. It is a monoterpenoid, a monounsaturated fatty acid and a medium-chain fatty acid. It is functionally related to a citronellal.

名称と識別子

優先名称: Citronellic acid
IUPAC: 3,7-dimethyloct-6-enoic acid
英語名: Citronellic acid
分子式: C10H18O2
分子量: 170.2538

名称と別名

Citronellic acid3,7-dimethyloct-6-enoic acid502-47-63,7-Dimethyl-6-octenoic acidRhodinolic acidRhodinic Acid6-OCTENOIC ACID, 3,7-DIMETHYL-FEMA No. 3142DTXSID10471061JJT408R87DTXCID9027106CHEBI:80507

名称をさらに表示

RefChem:577476207-939-7Citronellate57030-77-0MFCD00002728EINECS 207-939-7BRN 1722960Callitrol

データベース識別子

CAS: 57030-77-0
ChEMBL: CHEMBL2288023
ChEBI: CHEBI:80507
UNII: 1JJT408R87
EC Number: 207-939-7
Nikkaji: J11.776E

物性

構造計算による物性

XLogP: 3
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: 5
重原子数: 12
形式電荷: 0
複雑度: 167

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] -> Branched fatty acids [FA0102]

FragrancesFragrance Ingredient (3,7-Dimethyl-6-octenoic acid) -> IFRA transparency List

Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food

Density0.920-0.926 (20 °C)

Flavoring AgentsEU Flavoring substances

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H311 (> 99.9%): Toxic in contact with skin [Danger Acute toxicity, dermal]

P262, P264, P270, P280, P302+P352, P316, P321, P361+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1635 reports by companies from 6 notifications to the ECHA C&L Inventory.

危険有害性情報

Regulatory Information · 3 件

Chemical: 6-Octenoic acid, 3,7-dimethyl-

Regulation (EC) No 1831/2003 (amended)

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

Hazards SummaryA moderate skin irritant; [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin irritant; Toxic by skin absorption; [Sigma-Aldrich MSDS] See Citronellol.

Hazard Classes and CategoriesAcute Tox. 3 (> 99.9%)

安全データ

ridadr: 2810
hazard_class: 6.1(b)
packing_group: III

化学と産業

薬理情報

Cellular LocationsExtracellular

用途と製造

UsesUsed as a flavoring agent; [FDA]

Use Classification · 4 件

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index