(R)-(+)-citronellic acid

HCID 6999957CAS 18951-85-4

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Grundinformationen

Standard-SMILES: CC(C)=CCC[C@@H](C)CC(=O)O
InChIKey: GJWSUKYXUMVMGX-SECBINFHSA-N
Summenformel: C10H18O2
Durchschnittliche Molmasse: 170,25 g/mol
Monoisotopische Masse: 170,13067982

Überblick

(R)-citronellic acid is a citronellic acid that has (R)-configuration. It is an enantiomer of a (S)-citronellic acid.

Namen und Bezeichner

Bevorzugter Name: (R)-(+)-citronellic acid
IUPAC: (3R)-3,7-dimethyloct-6-enoic acid
Englischer Name: (R)-(+)-Citronellic acid
Summenformel: C10H18O2
Molmasse: 170.25

Namen und Synonyme

(R)-(+)-Citronellic acid(3R)-3,7-dimethyloct-6-enoic acid(r)-citronellic acidCHEBI:144576DTXSID50426458(R)-Citronellate(+)-CitronellateRefChem:70213(R)-3,7-Dimethyl-6-octenoateDTXCID30377292(3R)-3,7-Dimethyl-6-octenoate627-267-1

Weitere Namen anzeigen

(R)-(+)-citronellic(R)-(+)-Citronellic acid 98%3,7-DIMETHYL-6-OCTENOIC ACID(R)-(+)-Citronellic acid - [C90563][R,(+)]-3,7-Dimethyl-6-octenoic acid

GJWSUKYXUMVMGX-SECBINFHSA-N18951-85-4(R)-3,7-Dimethyloct-6-enoic acidMFCD000751956-Octenoic acid, 3,7-dimethyl-, (3R)-(3R)-3,7-dimethyl-6-octenoic acid(R)-3,7-dimethyl-6-octenoic acid(+)-citronellic acid

Datenbank-Bezeichner

CAS: 18951-85-4
PubChem CID: 6999957
DTXSID: DTXSID50426458
ChEBI: CHEBI:144576
EC Number: 627-267-1
Nikkaji: J66.848F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3
Polarare Oberfläche (TPSA): 37,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 5
Schwere Atome: 12
Formalladung: 0
Komplexität: 167

Experimentelle und physikochemische Eigenschaften

SpringerMaterials PropertiesOptical coefficient

Physikochemische Eigenschaften

Siedepunkt: 119 °C/3 · 119 °C/3 mmHg (lit.)
Dichte: 0.926 g/mL · 0.926 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.4534(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · 2-8°C
Löslichkeit: Chloroform (Slightly), Ether, Ethyl Acetate, Methanol (Slightly)
pka: 4.78 · 4.78±0.10(Predicted)
Aggregatzustand: Oil
Farbe: Clear Pale Yellow to Pale Brown
JECFA Number: 1221 · 1221
Stabilität: Stable. Combustible. Incompatible with strong oxidizing agents.
InChI: 1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)/t9-/m1/s1
InChIKey: GJWSUKYXUMVMGX-SECBINFHSA-N
SMILES: C[C@H](CC\C=C(/C)C)CC(O)=O

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]

P264, P280, P302+P352, P317, P321, P332+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Sicherheitsdaten

wgk: 3
ridadr: UN 2810 6.1/PG 3
hs_code: 2916199590
risk_code: 21-38
hazard_code: Xn
safety_code: 26-36
Speicherklasse: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: Acute Tox. 4 DermalSkin Irrit. 2

Chemie und Industrie

Anwendungen

Verwenden(R)-(+)-Citronellic Acid is an oxidized derivative of Citronellal (C525025), a monoterpene compound that is formed by the metabolism of plants.