3,4-Dimethylbenzylalkohol

3,4-Dimethylbenzyl alcohol

HCID 23407CAS 6966-10-5

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Grundinformationen

Standard-SMILES: Cc1ccc(CO)cc1C
InChIKey: OKGZCXPDJKKZAP-UHFFFAOYSA-N
Summenformel: C9H12O
Durchschnittliche Molmasse: 136,19 g/mol
Monoisotopische Masse: 136,088815

Überblick

3,4-dimethylbenzyl alcohol is a methylbenzyl alcohol that is benzyl alcohol substituted by methyl groups at positions 3 and 4. It has a role as a plant metabolite. It is a methylbenzyl alcohol and an aromatic primary alcohol.

Namen und Bezeichner

Bevorzugter Name: 3,4-Dimethylbenzyl alcohol
IUPAC: (3,4-dimethylphenyl)methanol
Lokaler Name: 3,4-Dimethylbenzylalkohol
Englischer Name: (3,4-Dimethylphenyl)methanol
Summenformel: C9H12O
Molmasse: 136.19

Namen und Synonyme

3,4-DIMETHYLBENZYL ALCOHOL(3,4-Dimethylphenyl)methanol6966-10-5Benzenemethanol, 3,4-dimethyl-DTXSID60219954AI3-21300EINECS 230-175-0NSC 18728RefChem:91213DTXCID10142445230-175-0InChI=1/C9H12O/c1-7-3-4-9(6-10)5-8(7)2/h3-5,10H,6H2,1-2H

Weitere Namen anzeigen

RARECHEM AL BD 0253(3,4-Dimethylphenyl)4-(Hydroxymethyl)-o-xylene3,4-Dimethylbenzyl Alkohol3,4-DIMETHYLBENZYL ALCHOHOL(3,4-dimethylphenyl)methano3,4-dimethyl-Benzenemethanol3,4-Dimethylbenzyl alcohol,99%

OKGZCXPDJKKZAP-UHFFFAOYSA-NMFCD00004647W26FBZ2PXH3,4 dimethylbenzyl alcohol3,4-Dimethylbenzenemethanol3,4-Dimethylbenzyl alcohol, 99%NSC-18728AC-7308

Datenbank-Bezeichner

CAS: 6966-10-5
PubChem CID: 23407
DTXSID: DTXSID60219954
ChEBI: CHEBI:231517
UNII: W26FBZ2PXH
EC Number: 230-175-0
Nikkaji: J150.028G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 101

Physikochemische Eigenschaften

Schmelzpunkt: 62 · 62-65 °C (lit.)
Siedepunkt: 218 · 218-221 °C (lit.)
Dichte: 0.9612 · 0.9612 (rough estimate)
Brechungsindex: 1.527 · 1.5270 (estimate)
Flammpunkt: 218 · 218-221°C
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder
pka: 14 · 14+-.0.10(Predicted)
Farbe: White
Henry's Law Constant: 1.3 · 1.3×101 mol/(m3Pa) at 25℃, Wang et al. (2017)
InChI: 1S/C9H12O/c1-7-3-4-9(6-10)5-8(7)2/h3-5,10H,6H2,1-2H3
InChIKey: OKGZCXPDJKKZAP-UHFFFAOYSA-N
SMILES: Cc1ccc(CO)cc1C
LogP: 2.049 · 2.049 (est)
CAS Datenbank: 6966 · 6966-10-5(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3,4-Dimethylbenzyl alcohol(6966-10-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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