Inherent Properties, Identifiers and References
ChemSpider ID: 8112
Empirical Formula: C9H10O3
Molecular Weight: 166.1739
Nominal Mass: 166 Da
Average Mass: 166.1739 Da
Monoisotopic Mass: 166.062994 Da
Quick Links: Permalink Similar Isomers
Systematic Name:
SMILES: COc1cc(ccc1OC)C=O
InChI:
InChIKey: -
(Details...) Original Reference(s)
Data SourceExternal ID(s)
UsefulChemUC0221
(Details...) Names and Synonyms

Validated by Experts, Validated by Users, Non-Validated, Removed by Users, Redirected by Users, Redirect Approved by Experts

120-14-9 [RN]

204-373-2 [EINECS/ELINCS]

3,4-Dimet​hoxybenza​ldehyde

3,4-DIMET​HOXY-BENZ​ALDEHYDE

3,4-Dimet​hoxybenze​necarbonal

4-O-Methy​lvanillin

Benzaldeh​yde, 3,4-​dimethoxy-

Protocate​chualdehy​de dimeth​yl ether

Veratrald​ehyde

Veratric ​aldehyde

(Details...) Predicted Properties
LogP: ACD/LogP: 1.61
ALOGPS: 1.64 		# of Rule of 5 Violations: 0
ACD/LogD (pH 5.5): 1.61 ACD/LogD (pH 7.4): 1.61
ACD/BCF (pH 5.5): 9.89 ACD/BCF (pH 7.4): 9.89
ACD/KOC (pH 5.5): 179.45 ACD/KOC (pH 7.4): 179.45
#H bond acceptors: 3 #H bond donors: 0
#Freely Rotating Bonds: 3 Polar Surface Area: 35.53 Å2
Index of Refraction: 1.534 Molar Refractivity: 46.36 cm3
Molar Volume: 149.1 cm3 Polarizability: 18.37 10-24cm3
Surface Tension: 36.1 dyne/cm Density: 1.114 g/cm3
Flash Point: 110.4 °C Enthalpy of Vaporization: 51.98 kJ/mol
Boiling Point: 281 °C at 760 mmHg Vapour Pressure: 0.00366 mmHg at 25°C
(Details...) Spectra
Type: HNMR
Comments: Dr. Jean-Claude Bradley's Lab at Drexel University, Philadelphia PA
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Type: CNMR
Comments: Dr. Jean-Claude Bradley's Lab at Drexel University, Philadelphia PA
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