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120-14-9 structure

Veratraldehyde

Iupac Name:3,4-dimethoxybenzaldehyde
CAS No.:120-14-9
EINECS(EC#): 204-373-2
Molecular Weight:166.1739
Molecular Formula:C9H10O3 (isomer)
1. Names and Identifiers
1.1 Synonyms

107052-EP2295423A1 107052-EP2298744A2 107052-EP2374783A1 107052-EP2377841A1 120-14-9 3, 4-Dimethoxybenzaldehyde 3,4 dimethoxybenzaldehyde 3,4-Dimethoxy benzaldehyde 3,4-dimethoxybenzaidehyde 3,4-DIMETHOXYBENZALDEHHYDE 3,4dimethoxybenzaldehyde 3,4-Dimethoxybenzaldehyde 3,4-Dimethoxy-benzaldehyde 3,4-Dimethoxybenzaldehyde (Verapamil Related Compound E - USP), Pharmaceutical Secondary Standard 3,4-Dimethoxybenzaldehyde (Verapamil Related Compound E - USP), Pharmaceutical Secondary Standard Certified Reference Material 3,4-dimethoxybenzaldehyde (veratraldehyde) 3,4-Dimethoxybenzaldehyde, 99% 3,4-Dimethoxybenzaldehyde, 99+% 3,4-Dimethoxy-benzaldehyde. 3,4-dimethoxybenzaldeyde 3,4-Dimethoxybenzenecarbonal 4,3-dimethoxybenzaldehyde 4,5-dimethoxybenzaldehyde 4CN-0811 4-O-Methylvanillin AB1000043 AC-10201 AC1L1QYK AC1Q46T0 AC1Q4FDU ACMC-209a6e ACN-051072 ACT06905 AH-034/32845024 AI3-08099 AJ-13584 AK-46721 AKOS BBS-00003208 AKOS000118989 AM20050100 AN-22815 ANW-17460 AS02987 AS-11996 BBL010373 BC622797 Benzaldehyde, 3,4-dimethoxy- Benzaldehyde, 3,4-dimethoxy-veratraldehyde Benzaldehyde,3,4-dimethoxy- Benzaldehyde,4-dimethoxy- bmse010220 BR-46721 BRN 0473899 C02201 CAS-120-14-9 CCRIS 6285 Certified Reference Material CHEBI:17098 CHEMBL1088937 CJ-01437 CM13990 CS-W019906 CTK0H5284 D0507 DB-014213 DSSTox_CID_6285 DSSTox_GSID_26285 DSSTox_RID_78087 DTXSID7026285 EINECS 204-373-2 F2190-0618 FEMA 3109 FEMA No. 3109 FT-0600118 FT-0667232 HY-N1096 I01-2283 InChI=1/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H KS-00000AZ9 KSC175E8J LABOTEST-BB LT00235863 LABOTEST-BB LT03331050 LS-628 MCULE-1202068347 Methyl vanillin Methylvanillin MFCD00003363 MFCD00003363 (98%) NCGC00091642-01 NCGC00091642-02 NCGC00091642-03 NCGC00257217-01 NCGC00259115-01 NE10275 NS00013328 NSC 24521 NSC 8500 NSC24521 NSC-24521 NSC8500 NSC-8500 OTAVA-BB 1180632 Protocatechualdehyde dimethyl ether Protocatechualdehydedimethyl ether Protocatechuecaldehyde dimethyl ether Protocatechuic aldehyde dimethyl ether PubChem8238 p-Veratric aldehyde Q414395 RP22905 RTC-010113 SBB040236 SC-00570 SCHEMBL25202 ST2410267 ST45169641 STK188425 SY004136 TC-010113 TIMTEC-BB SBB040236 TL806334 Tox21_201566 Tox21_303074 TRA0003531 UI88P68JZD UNII-UI88P68JZD Vanillin methyl ether Verapamil Impurity G Verapamil Related Compound E, United States Pharmacopeia (USP) Reference Standard Veratral Veratraldehyde Veratraldehyde, >=98%, FG veratraldehydeVERATRALDEHYDE3,4-Dimethoxy-benzaldehyde. Veratric aldehyde Veratrum aldehyde Veratrumaldehyde Veratryl aldehyde VERATRYLALDEHYDE W-108485 WJUFSDZVCOTFON-UHFFFAOYSA-N WLN: VHR CO1 DO1 ZB006061 ZINC155456

1.2 Inchi
InChI=1/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
1.3 InChkey
WJUFSDZVCOTFON-UHFFFAOYSA-N
1.4 Canonical Smiles
COC1=C(C=C(C=C1)C=O)OC
1.5 Isomers Smiles
COC1=C(C=C(C=C1)C=O)OC
2. 3D Conformer
3. Properties
3.1 Appearance
needle-shaped crystal
3.2 Density
1.114
3.3 Melting Point
42-45℃
3.4 Boiling Point
281℃
3.5 Vapour
0.00366mmHg at 25°C
3.6 Refractive Index
1.534
3.7 Flash Point
>230 °F
3.8 Solubility
<0.1 g/100 mL at 22 oC
3.9 Stability
Stable. Incompatible with strong bases, strong oxidizing agents.
3.9 Stability
3.10 HS Code
29124900
3.11 Storage temp
Keep container closed when not in use. Store in a cool, dry, well-ventilated area away from incompatible substances.
4. Safety and Handling
4.1 Hazard Codes
Xn
4.2 Risk Statements
R22;R36/37/38
4.3 Safety Statements
S22
4.4 Safety

Hazard Codes: IrritantXiHarmfulXn
Risk Statements: 22-38-36/37/38-36/38 
R22: Harmful if swallowed
R38: Irritating to skin
R36/37/38: Irritating to eyes, respiratory system and skin
R36/38: Irritating to eyes and skin
Safety Statements: 26-22-24/25-36 
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
S22: Do not breathe dust
S24/25: Avoid contact with skin and eyes
S36: Wear suitable protective clothing
WGK Germany: 3
RTECS: YX5088000
F: 9-23
HS Code: 29124900

4.5 Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 3200mg/kg (3200mg/kg) BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX)

BEHAVIORAL: ATAXIA

GASTROINTESTINAL: ALTERATION IN GASTRIC SECRETION
National Technical Information Service. Vol. OTS0533446,
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 13, Pg. 923, 1975.
rat LD50 oral 2gm/kg (2000mg/kg)   Food and Cosmetics Toxicology. Vol. 13, Pg. 923, 1975.

4.6 PackingGroup
I; II; III
4.7 Sensitive
Air Sensitive
4.8 Specification

Product Categories: Pharmaceutical Raw Materials;FINE Chemical & INTERMEDIATES;Aromatic Aldehydes & Derivatives (substituted);Benzaldehyde;Veratraldehyde;aldehyde Flavor
Personal Protection:
Eyes: Wear appropriate protective eyeglasses or chemical safety goggles as described by OSHA's eye and face protection regulations in 29 CFR 1910.133 or European Standard EN166. Skin: Wear appropriate protective gloves to prevent skin exposure. Clothing: Wear appropriate protective clothing to prevent skin exposure.
Fire Fighting:Wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. To extinguish fire, use water fog, dry chemical, carbon dioxide, or regular foam.
 

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

9. Computational chemical data
  • Molecular Weight:166.1739g/mol
  • Molecular Formula:C9H10O3
  • XLogP3-AA:1.5
  • Exact Mass:166.062994
  • Monoisotopic Mass:166.062994
  • Complexity:147
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:35.5
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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