Vanillin 121-33-5

Chemical Name	Vanillin
CAS Registry Number	121-33-5
PubChemID	1183
Molecular Weight	152.14732
PSA	46.53000
LogP	1.21330
EINECS	204-465-2
Molecular Formula	C₈H₈O₃

Aliases

121-33-5

132287-EP2284157A1

132287-EP2295418A1

2-Methoxy-4-formylphenol

3-methoxy-4-hydroxy benzaldehyde

3-methoxy-4-hydroxy benzoaldehyde

3-Methoxy-4-hydroxybenzaldehyde

3-methoxy-4-hydroxy-benzaldehyde

3-Methoxy-4-hydroxybenzaldehyde (vanillin)

3-Methoxy-4-hydroxybenzaldehyde( Vanillin)

4-08-00-01763 (Beilstein Handbook Reference)

4-Formyl-2-methoxyphenol

4-hydoxy-3-(methyloxy)benz aldehyde

4-hydoxy-3-(methyloxy)benzaldehyde

4-hydroxy 3-methoxybenzaldehyde

4-Hydroxy,3-methoxy-benzaldehyde

4-hydroxy-3-(methoxy)benzaldehyde

4-Hydroxy-3-(methoxy-D3)benzaldehyde

4-hydroxy-3-methoxy benzaldehyde

4-Hydroxy-3-methoxyBenzaldehyde

4-hydroxy-3-methoxy-benzaldehyde

4-hydroxy-3-methoxybenzaldehyde (ACD/Name 4.0)

4-hydroxy-3-methoxybenzaldehyde (vanillin)

4-Hydroxy-3-methoxy-benzaldehyde.

4-hydroxy-3-methoxy-Benzaldehyde-5-chlorovanillin

4-Hydroxy-5-methoxybenzaldehyde

4-Hydroxy-m-anisaldehyde

Benzaldehyde, 4-hydroxy-3-methoxy-

Benzaldehyde,4-hydroxy-3-methoxy-

Certified Reference Material

InChI=1/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H

m-Anisaldehyde, 4-hydroxy-

MCULE-1294709490

Methylprotcatechuic aldehyde

methyl-Protocatechualdehyde

Methylproto-catechualdehyde

methylprotocatechuic aldehyde

Mettler-Toledo Calibration substance ME 51143093, Vanillin, traceable to primary standards (LGC)

m-Methoxy-p-hydroxybenzaldehyde

MP-2189

MWOOGOJBHIARFG-UHFFFAOYSA-N

NSC15351 pound>>4-Hydroxy-3-methoxybenzaldehyde

oleo-Resins vanilla-bean

p-Hydroxy-m-methoxybenzaldehyde

Protocatechualdehyde 3-methyl ether

Protocatechualdehyde, methyl-

p-vanillin

Q-100102

Q33495

Resins, oleo-, vanilla

Resins, oleo-, vanilla-bean

Unavailable - See ASDI_CatNo 500011369

Vanilla oleoresin (vanilla SPP)

VANILLA, OLEORESIN (VANILLA SPP.)

Vanillaldehyde

Vanillic aldehyde

vanillin

vanillin (3-methoxy-4-hydroxy- benzaldehyde)

Vanillin inclusion complex

Vanillin melting point standard, Pharmaceutical Secondary Standard

Certified Reference Material

Vanillin Melting Point Standard, United States Pharmacopeia (USP) Reference Standard

Vanillin natural

Vanillin sodium salt

Vanillin, >=97%, FCC, FG

Vanillin, 99%, pure

Vanillin, European Pharmacopoeia (EP) Reference Standard

Vanillin, JIS special grade, >=98.0%

Vanillin, natural, >=97%, FCC, FG

Vanillin, Pharmaceutical Secondary Standard

Certified Reference Material

Vanillin, puriss., 99.5%

Vanillin, ReagentPlus(R), 99%

Vanillin, tested according to Ph.Eur.

Vanillin, TraceCERT(R), certified reference material

Vanillin, United States Pharmacopeia (USP) Reference Standard

Vanillin, Vetec(TM) reagent grade, 98%

121-33-5 Structure

Chemical Properties
Safety Infomation
Specturm
Synthesis Route
Supplier List706

121-33-5 Properties

Density 1.06

Boiling Point 170℃ (15 mmHg)

Flash Point 147℃

Melting Point 81-84℃

Appearance White or very slightly yellow needles

Vapour 0.00194mmHg at 25°C

Refractive Index 1.555

Solubility Stable. May discolour on exposure to light. Moisture-sensitive. Incompatible with strong oxidizing agents, perchloric acid.

Color/Form WHITE TO YELLOWISH CRYSTALLINE POWDER
White or very slightly yellow needles

Stability Stable. May discolour on exposure to light. Moisture-sensitive. Incompatible with strong oxidizing agents, perchloric acid.

HS Code 29124100

Storage temp Store in a cool, dry place. Store protected from moisture. Store protected from light.

Spectral properties MAX ABSORPTION (ALCOHOL): 279 NM (LOG E= 4.01); 309 NM (LOG E= 4.02)
SADTLER REFERENCE NUMBER: 8703 (IR, PRISM)
MAX ABSORPTION (0.1 N HYDROCHLORIC ACID): 247 NM, 309 NM
IR: 2530 (Coblentz Society Spectral Collection)
UV: 3-153 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York)
NMR: 197 (Varian Associates NMR Spectra Catalogue)
MASS: 905 (Atlas of Mass Spectral Data, John Wiley & Sons, New York)
NMR: 107 (Varian Associates NMR Spectra Catalogue)

121-33-5 Safety Infomation

Safety Statements S22;S24/25

Risk Statements R22

Hazard Codes Xn

Safety
Hazard Codes: Xn,Xi
Risk Statements:?22-36/37/38
22:?Harmful if swallowed
36/37/38:?Irritating to eyes, respiratory system and skin
Safety Statements:?24/25-22-37/39-26
24/25:?Avoid contact with skin and eyes?
22: Do not breathe dust?
37/39:?Wear suitable gloves and eye/face protection?
26:?In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
WGK Germany:? 1
RTECS: YW5775000
HS Code: 29124100

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source

dog LDLo intravenous 1320mg/kg (1320mg/kg) VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION

VASCULAR: ACUTE ARTERIAL OCCLUSION

LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 236, Pg. 2549, 1953.

guinea pig LD50 oral 1400mg/kg (1400mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.

mouse LC inhalation > 41700ug/kg/2 (41.7mg/kg) ? Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(6), Pg. 78, 1980.

mouse LD50 intraperitoneal 475mg/kg (475mg/kg) ? FAO Nutrition Meetings Report Series. Vol. 44A, Pg. 78, 1967.

mouse LD50 oral 3925mg/kg (3925mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: COMA National Technical Information Service. Vol. OTS0536271,

rabbit LD50 skin > 5010mg/kg (5010mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

GASTROINTESTINAL: PERITONITIS

BEHAVIORAL: FOOD INTAKE (ANIMAL) National Technical Information Service. Vol. OTS0533712,

rabbit LDLo oral 3gm/kg (3000mg/kg) ? Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 29, Pg. 425, 1940.

rat LC inhalation > 41700ug/kg/4 (41.7mg/kg) ? Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(6), Pg. 78, 1980.

rat LD skin > 2gm/kg (2000mg/kg) LIVER: "JAUNDICE, OTHER OR UNCLASSIFIED" National Technical Information Service. Vol. OTS0536272,

rat LD50 intraperitoneal 1160mg/kg (1160mg/kg) ? Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 243, Pg. 609, 1956.

rat LD50 oral 1580mg/kg (1580mg/kg) BEHAVIORAL: COMA Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.

rat LD50 subcutaneous 1500mg/kg (1500mg/kg) SENSE ORGANS AND SPECIAL SENSES: MIOSIS (PUPILLARY CONSTRICTION): EYE

BEHAVIORAL: MUSCLE WEAKNESS

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION Revue Medicale de la Suisse Romande. Vol. 16, Pg. 449, 1896.

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
dog	LDLo	intravenous	1320mg/kg (1320mg/kg)	VASCULAR: BP LOWERING NOT CHARACTERIZED IN AUTONOMIC SECTION VASCULAR: ACUTE ARTERIAL OCCLUSION LUNGS, THORAX, OR RESPIRATION: OTHER CHANGES	Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 236, Pg. 2549, 1953.
guinea pig	LD50	oral	1400mg/kg (1400mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)	Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.
mouse	LC	inhalation	> 41700ug/kg/2 (41.7mg/kg)	?	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(6), Pg. 78, 1980.
mouse	LD50	intraperitoneal	475mg/kg (475mg/kg)	?	FAO Nutrition Meetings Report Series. Vol. 44A, Pg. 78, 1967.
mouse	LD50	oral	3925mg/kg (3925mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) BEHAVIORAL: COMA	National Technical Information Service. Vol. OTS0536271,
rabbit	LD50	skin	> 5010mg/kg (5010mg/kg)	BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: PERITONITIS BEHAVIORAL: FOOD INTAKE (ANIMAL)	National Technical Information Service. Vol. OTS0533712,
rabbit	LDLo	oral	3gm/kg (3000mg/kg)	?	Journal of the American Pharmaceutical Association, Scientific Edition. Vol. 29, Pg. 425, 1940.
rat	LC	inhalation	> 41700ug/kg/4 (41.7mg/kg)	?	Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 45(6), Pg. 78, 1980.
rat	LD	skin	> 2gm/kg (2000mg/kg)	LIVER: "JAUNDICE, OTHER OR UNCLASSIFIED"	National Technical Information Service. Vol. OTS0536272,
rat	LD50	intraperitoneal	1160mg/kg (1160mg/kg)	?	Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 243, Pg. 609, 1956.
rat	LD50	oral	1580mg/kg (1580mg/kg)	BEHAVIORAL: COMA	Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.
rat	LD50	subcutaneous	1500mg/kg (1500mg/kg)	SENSE ORGANS AND SPECIAL SENSES: MIOSIS (PUPILLARY CONSTRICTION): EYE BEHAVIORAL: MUSCLE WEAKNESS LUNGS, THORAX, OR RESPIRATION: RESPIRATORY STIMULATION	Revue Medicale de la Suisse Romande. Vol. 16, Pg. 449, 1896.

Sensitive Air & Light Sensitive

Skin, Eye, and Respiratory Irritations ...highly irritating action on the eyes and mucous membranes of the respiratory tract. /Aldehydes/

Cleanup Methods SORPTION OCCURRED ON DISSOCIATED MG IONS, FORMING INSOL CHEMISORB PRODUCTS. SORPTION OF VANILLIN & VANILLIC ALC DIFFER DUE TO DIFFERENCE IN ELECTRON TRANSFERENCE.

Fire Potential FLAMMABILITY PROPERTIES OF SOME SYNTHETIC FRAGRANT SUBSTANCES & INTERMEDIATE PRODUCTS.

Formulations/Preparations Grades: Technical, USP, FCC
NF/FCC crystal grades

Exposure Standards and Regulations Synthetic flavoring substances and adjuvants /for human consumption/ that are generally recognized as safe for their intended use, withn the meaning of section 409 of the Act. Vanillin is included on this list.
Substances migrating to food from paper and paperboard products used in food packaging that are generally recognized as safe for their intended use, within section 409 of the Act. Vanillin is included on this list.

Reactivities and Incompatibilities A VIOLENT REACTION OCCURRED WHEN SMALL AMT OF VANILLIN WAS ADDED TO THALLIUM TRINITRATE TRIHYDRATE (UP TO 50%) IN 90% FORMIC ACID.
Can react violently with Br2; HClO4; potassium-tert-butoxide; tert-chlorobenzene + NaOH; formic acid + thallium nitrate.

Other Preventative Measures SRP: The scientific literature for the use of contact lenses in industry is conflicting. The benefit or detrimental effects of wearing contact lenses depend not only upon the substance, but also on factors including the form of the substance, characteristics and duration of the exposure, the uses of other eye protection equipment, and the hygiene of the lenses. However, there may be individual substances whose irritating or corrosive properties are such that the wearing of contact lenses would be harmful to the eye. In those specific cases, contact lenses should not be worn. In any event, the usual eye protection equipment should be worn even when contact lenses are in place.

Protective Equipment and Clothing ...highly irritating action on the eyes and mucous membranes of the respiratory tract. /Aldehydes/

Specification
General Information: As in any fire, wear a self-contained breathing apparatus in pressure-demand, MSHA/NIOSH (approved or equivalent), and full protective gear. Dangerous fire hazard in the form of dust when exposed to heat or flame.
Extinguishing Media: In case of fire, use water, dry chemical, chemical foam, or alcohol-resistant foam.?
Handling: Avoid breathing dust, vapor, mist, or gas. Avoid contact with skin and eyes.
Storage: Store in a cool, dry place. Store in a tightly closed container. Store under an inert atmosphere.

Octanol/Water Partition Coefficient log Kow = 1.37

Disposal Methods SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

121-33-5 Specturm

121-33-5 GC-MS

121-33-5 Mass

121-33-5 VaporPhaseIRSpectra

121-33-5 IR : CCl4 solution

121-33-5 IR : KBr disc

121-33-5 IR : nujol mull

121-33-5 HNMRSpectra

121-33-5 CNMRSpectra

121-33-5 13C NMR : in CDCl3

121-33-5 1H NMR : 90 MHz in CDCl3

121-33-5 Synthesis RouteMore

Total: 2 Synthesis Route

93-51-6 117 Suppliers

13990-86-8 2 Suppliers

121-33-5 595 Suppliers

Literatures:
Jiang, Jian-An; Chen, Cheng; Guo, Ying; Liao, Dao-Hua; Pan, Xian-Dao; Ji, Ya-Fei Green Chemistry, 2014 , vol. 16, # 5 p. 2807 - 2814
Yield: ~10%

93-51-6 117 Suppliers

498-00-0 95 Suppliers

121-34-6 195 Suppliers

5533-03-9 1 Suppliers

121-33-5 595 Suppliers

Literatures:
Jiang, Qing; Sheng, Wenbing; Guo, Xiangdong; Tang, Jie; Guo, Cancheng Journal of Molecular Catalysis A: Chemical, 2013 , vol. 373, p. 121 - 126
Yield: null

775-01-9 11 Suppliers

621-59-0 270 Suppliers

121-33-5 595 Suppliers

Literatures:
Organic Process Research and Development, , vol. 4, # 6 p. 534 - 543
Yield: null

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