Citronellic acid

HCID 178762066CAS 57030-77-0
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Grundinformationen

Standard-SMILES
CC(C)=CCCC(C)CC(=O)O
InChIKey
GJWSUKYXUMVMGX-UHFFFAOYSA-N
Summenformel
C10H18O2
Durchschnittliche Molmasse
170,25 g/mol

Überblick

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.

Namen und Bezeichner

Bevorzugter Name
Citronellic acid
IUPAC
3,7-dimethyloct-6-enoic acid
Englischer Name
Citronellic acid
Summenformel
C10H18O2
Molmasse
170.2538

Namen und Synonyme

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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP
3
Polarare Oberfläche (TPSA)
37,3 Ų
H-Brücken-Donoren
1
H-Brücken-Akzeptoren
2
Frei drehbare Bindungen
5
Schwere Atome
12

Experimentelle und physikochemische Eigenschaften

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

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.

Gefahrenhinweise

Regulatory Information · 3 Einträge

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%)

Sicherheitsdaten

ridadr
2810
hazard_class
6.1(b)
packing_group
III

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsExtracellular

Verwendung und Herstellung

UsesUsed as a flavoring agent; [FDA]
Use Classification · 4 Einträge

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information6-Octenoic acid, 3,7-dimethyl-: ACTIVE

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