Grundinformationen
- Standard-SMILES
COc1ccccc1C=O- InChIKey
PKZJLOCLABXVMC-UHFFFAOYSA-N- Summenformel
- C8H8O2
- Durchschnittliche Molmasse
- 136,15 g/mol
- Monoisotopische Masse
- 136,0524295
Überblick
2-Methoxybenzaldehyde is a carbonyl compound.
Namen und Bezeichner
- Bevorzugter Name
- 2-Methoxybenzaldehyde
- IUPAC
- 2-methoxybenzaldehyde
- Lokaler Name
- 2-Methoxybenzaldehyd
- Englischer Name
- o-Anisaldehyde
- Summenformel
- C8H8O2
- Molmasse
- 136.15
Namen und Synonyme
2-METHOXYBENZALDEHYDEo-AnisaldehydeBenzaldehyde, 2-methoxy-o-Methoxybenzaldehyde2-methoxy-benzaldehydeFormylanisole, o-DTXSID1051690EINECS 205-171-7UNII-7CP821WF2WNSC 58960BRN 06063017CP821WF2W
Weitere Namen anzeigen
ortho-anisaldehyde2-ANISALDEHYDEo-Anisaldehyde, 98% 100GRo-Anisaldehyde：2-MethoxybenzaldehydeNc 064O-formylanisole
o-methoxy benzaldehydeo-methoxy-benzaldehydeO-Anisaldehyde, 8CIAI3-01375NSC-58960O-ANISALDEHYDE [FHFI]METHOXYBENZALDEHYDE, O-DTXCID0030245
Datenbank-Bezeichner
- CAS
135-02-4- PubChem CID
- 8658
- DTXSID
DTXSID1051690- ChEMBL
CHEMBL396295- ChEBI
CHEBI:172139- UNII
- 7CP821WF2W
- EC Number
- 205-171-7
- Nikkaji
- J5.602B
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 1,7
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 10
- Formalladung
- 0
- Komplexität
- 112
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Benzaldehydes
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (o-Methoxybenzaldehyde) -> IFRA transparency List
LogP1.72
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Flavoring AgentsEU Flavoring substances
Solubility
Soluble in water and propylene glycol
Soluble (in ethanol)
Boiling Point238.00 °C. @ 760.00 mm Hg
Melting Point39 °C
Vapor Pressure0.12 [mmHg]
Physical Description
Light yellow solidified mass or fragments; mp = 34-40 deg C; [Sigma-Aldrich MSDS]
Solid
Light yellow solid; Sweet powdery hawthorn, vanilla and almond aroma
Ionization Efficiency
Positive
1.18
2.7
Agilent XCT
Electrospray ionization
formic acid (5.3nM)
Physikochemische Eigenschaften
- Schmelzpunkt
- 34 · 34-40 °C(lit.)
- Siedepunkt
- 238 °C · 238 °C(lit.)
- Dichte
- 1.127 g/mL · 1.127 g/mL at 25 °C(lit.)
- Brechungsindex
- 1.5608 · 1.5608
- FEMA
- 4077 · 4077 | O-ANISALDEHYDE
- Flammpunkt
- 244 °F · 244 °F
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Solubility Slightly soluble in water; soluble in ethanol
- Aggregatzustand
- Low Melting Crystalline Mass
- Farbe
- Light yellow to pale brown
- Wichte
- 1.127 · 1.127
- Geruch (Odor)
- 10 % · at 10.00 % in propylene glycol. sweet powdery hawthorn guaiacol vanilla acetophenone almond
- Geruchsart
- anisic
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- insoluble
- JECFA Number
- 2062 · 2062
- BRN
- 606301 · 606301
- Henry's Law Constant
- 1 · 1.0×101 mol/(m3Pa) at 25℃, Ji et al. (2008)
- Major Application
- Battery, hair dyes, bird repellents, cosmetics, antibacterial, antipyretic
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3
- InChIKey
- PKZJLOCLABXVMC-UHFFFAOYSA-N
- SMILES
- [H]C(=O)c1ccccc1OC
- LogP
- 1.72 · 1.72
- CAS Datenbank
- 135 · 135-02-4(CAS DataBase Reference)
- NIST chemische Informationen
- 2 · Benzaldehyde, 2-methoxy-(135-02-4)
- EPA chemische Informationen
- 2 · Benzaldehyde, 2-methoxy- (135-02-4)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 0.2% (3 of 1457) of reports.
Warning
H315 (99.8%): 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 1457 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: Benzaldehyde, 2-methoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2-Methoxybenzaldehyde: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - Benzaldehyde, 2-methoxy-: Human health tier I assessment
Hazards SummaryCauses lacrimation, somnolence, and changes in salivary glands in oral lethal-dose studies of mice; [RTECS] An irritant; [Sigma-Aldrich MSDS] See Benzaldehyde.
Hazard Classes and CategoriesSkin Irrit. 2 (99.8%)
Sicherheitsdaten
- F
- 9-23
- wgk
- 2
- tsca
- TSCA listed
- hs_code
- 29124900
- RTECS-Nr.
- BZ2610000
- risk_code
- 36/37/38-36/38
- Toxizität
- LD50 orally in Rabbit: 2500 mg/kg LD50 dermal Rabbit > 5000 mg/kg
- hazard_code
- Xi
- safety_code
- 26-36-37/39
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
UsesUsed as flavoring agent or adjuvant; [FDA]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationBenzaldehyde, 2-methoxy-: ACTIVE
Anwendungen
Beschreibungo-Methoxybenzaldehyde has a faint, sweet, floral odor. It blends well with cassia. It has a spice-like flavor, quite bitter above 30 - 40 ppm. May be prepared from salicylaldehyde and dimethyl sulfate in weak alkaline solution.
OccurrenceReported found in Cassia oil, cinnamon bark, and Cinnamon bark oil (Cinnamomum zeylanicum Blume), Sri Lanka (0.09–0.15%)
VerwendenIntermediate.
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