Citronellic acid

HCID 178762066CAS 57030-77-0

기본 정보

표준 SMILES: CC(C)=CCCC(C)CC(=O)O
InChIKey: GJWSUKYXUMVMGX-UHFFFAOYSA-N
분자식: C10H18O2
평균 분자량: 170.25 g/mol

개요

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.

이름 및 식별자

우선 이름: Citronellic acid
IUPAC: 3,7-dimethyloct-6-enoic acid
영어명: Citronellic acid
분자식: C10H18O2
분자량: 170.2538

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 3
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 5
무거운 원자 수: 12
형식 전하: 0
복잡도: 167

실험 및 물리화학적 성질

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

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

Regulatory Information · 3건

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%)

안전 데이터

ridadr: 2810
포장분류: III
위험 등급: 6.1(b)

화학 및 산업

약리 정보

Cellular LocationsExtracellular

용도 및 제조

UsesUsed as a flavoring agent; [FDA]

Use Classification · 4건

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index