Grundinformationen
- Standard-SMILES
COc1cc(C=O)cc(OC)c1O- InChIKey
KCDXJAYRVLXPFO-UHFFFAOYSA-N- Summenformel
- C9H10O4
- Durchschnittliche Molmasse
- 182,17 g/mol
- Monoisotopische Masse
- 182,0579088
Namen und Bezeichner
- Bevorzugter Name
- Syringaldehyde
- IUPAC
- 4-hydroxy-3,5-dimethoxybenzaldehyde
- Lokaler Name
- 4-Hydroxy-3,5-dimethoxybenzaldehyd
- Englischer Name
- Syringaldehyde
- Summenformel
- C9H10O4
- Molmasse
- 182.17
Namen und Synonyme
SYRINGALDEHYDE134-96-34-Hydroxy-3,5-dimethoxybenzaldehyde3,5-Dimethoxy-4-hydroxybenzaldehydeSyringic aldehydeSyringylaldehydeBenzaldehyde, 4-hydroxy-3,5-dimethoxy-SyringealdehydeGallaldehyde 3,5-dimethyl ether2ZR01KTT21NSC-411532,6-DIMETHOXY-4-FORMYLPHENOL
Weitere Namen anzeigen
Lilac aldehydeFEMA 4049SYRINGA ALDEHYDESyringSyringaL
DTXSID2059643FEMA NO. 4049CHEBI:67380SYALRefChem:187004DTXCID60341824-H-3,5-DMBA205-167-5
Datenbank-Bezeichner
- CAS
134-96-3- PubChem CID
- 8655
- DTXSID
DTXSID2059643- ChEMBL
CHEMBL225303- ChEBI
CHEBI:67380- UNII
- 2ZR01KTT21
- EC Number
- 205-167-5
- Nikkaji
- J5.601D
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0
- Polarare Oberfläche (TPSA)
- 55,8 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 4
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 157
Experimentelle und physikochemische Eigenschaften
Solubility
Insoluble in water
Soluble (in ethanol)
Physical Description
Pale yellow solid; [Merck Index]
Very pale green needles; Alcoholic aroma
Kovats Retention Index
1652；1654；1617；1624.2；289.6
1670.3；1662；1669；1667；1643；1664；1670；1658；1662.8；1659.5
2934；2930；2904；2907.3
Physikochemische Eigenschaften
- Schmelzpunkt
- 110 · 110-113 °C(lit.)
- Siedepunkt
- 192 · 192-193 °C14 mm Hg(lit.)
- Dichte
- 1.013 · 1.013
- Brechungsindex
- 1.45 · 1.4500 (estimate)
- FEMA
- 4049 · 4049 | 4-HYDROXY-3,5,-DIMETHOXY BENZALDEHYDE
- Flammpunkt
- 192 · 192-193°C/14mm
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- Löslichkeit
- Chloroform, Methanol (Slightly)
- Aggregatzustand
- Crystalline Powder
- pka
- 7.8 · 7.80±0.23(Predicted)
- Farbe
- Light yellow-green to brown
- Geruch (Odor)
- 100 % · at 100.00 %. mild plastic woody tonka sweet
- Geruchsart
- green
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- very sparingly soluble
- Merck
- 14 · 14,9015
- JECFA Number
- 1878 · 1878
- BRN
- 784514 · 784514
- Henry's Law Constant
- 3.7 · 3.7×105 mol/(m3Pa) at 25℃, McFall et al. (2020)
- Stabilität
- Hygroscopic
- Major Application
- cleaning productscosmeticsflavors and fragrancesfood and beveragespersonal care
- InChI
- 1S/C9H10O4/c1-12-7-3-6(5-10)4-8(13-2)9(7)11/h3-5,11H,1-2H3
- InChIKey
- KCDXJAYRVLXPFO-UHFFFAOYSA-N
- SMILES
- COc1cc(C=O)cc(OC)c1O
- LogP
- 1.3 · 1.30
- CAS Datenbank
- 134 · 134-96-3(CAS DataBase Reference)
- NIST chemische Informationen
- 4 · Benzaldehyde, 4-hydroxy-3,5-dimethoxy-(134-96-3)
- EPA chemische Informationen
- Syringaldehyde (134-96-3)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (97.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (> 99.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1484 reports by companies from 18 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Regulatory Information
Chemical: Benzaldehyde, 4-hydroxy-3,5-dimethoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 22-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23123
Benzaldehyde, 4-hydroxy-3,5-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes altered sleep time (including change in righting reflex) in intraperitoneal lethal-dose studies of mice (LD50 = 1,000 mg/kg); [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (97.6%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (> 99.9%)
Regulatorische Informationen
Regulatory Information
Chemical: Benzaldehyde, 4-hydroxy-3,5-dimethoxy-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 22-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23123
Benzaldehyde, 4-hydroxy-3,5-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29124900
- RTECS-Nr.
- CU5760000
- risk_code
- 22-36/37/38
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 26-37/39-36
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Verwendung und Herstellung
UsesWidely distributed in plants. [Merck Index] Used as flavoring agent or adjuvant; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationBenzaldehyde, 4-hydroxy-3,5-dimethoxy-: ACTIVE
Anwendungen
BeschreibungSyringaldehyde is an important constituent of many plant isolates and has widespread occurrence in wood products. It can be easily converted to trimethoxy-benzaldehyde which is an essential intermediate of the antibacterial drug trimethoprim. It is also used in the colorimetric determination of free chlorine in water.
OccurrenceReported found in pineapple, beer, wine, grape brandy, rum, many different whisky products, sherry, roasted barley and hardwood smoke
VerwendenSyringaldehyde is used in biological studies for the isolation and structural characterization of milled wood lignin, dioxane lignin, and cellulolytic lignin preparation from Brewer''s spent grain.
Darstellung
synthetischeVanillin is converted to 5-iodovanillin, which is treated with sodium methoxide to form 4-hydroxy-3,5- dimethyxybenzaldehyde.
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Ergänzende Hinweise
DefinitionChEBI: A hydroxybenzaldehyde that is 4-hydroxybenzaldehyde substituted by methoxy groups at positions 3 and 5. Isolated from Pisonia aculeata and Panax japonicus var. major, it exhibits hypoglycemic activity.
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