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cyclohex-3-ene-1-carbaldehyde

Dangerous Goods

CAS number:100-50-5    molecular formula:C7H10O

overview

compound introduction

物理描述 | 1,2,3,6-四氢苯甲醛为无色液体。密度小于水,微溶于水。因此浮于水面。刺激皮肤、眼睛和粘膜。用于使织物防水,并用于制造其他化学品。

Specs

Chinese alias-
English alias1,2,3,6-Tetrahydrobenzaldehyde; 4-Formyl-1-cyclohexene
CAS number100-50-5molecular formulaC7H10O
molecular weight110.15Exact mass-
PSA17.1logp1.2

numbering system

CAS100-50-5
UNIIGAK9539347
WikidataQ27278997
ChEMBL IDCHEMBL3188123
UN Number2498
NSC NumberNSC Number: NSC16241
PubChem CID7508
Deprecated CAS84049-08-1
Nikkaji NumberJ24.543G
DSSTox Substance IDDTXSID1026661
Metabolomics Workbench ID130688
European Community (EC) Number202-858-3
PubChem Reference Collection SID505496450
MEP ID_25Q1B3VYG

physicochemical properties

XLogP3XLogP3-AA: 1.2
Density0.9694 @ 20 °C/4 °C
Color/FormLiquid
Complexity105
Exact Mass110.073164938
SolubilitySlightly soluble in water.
Boiling Point105 °C
Formal Charge0
Melting Point2 °C
Vapor Pressure1.8 [mmHg]
Chemical ClassesFlammable agents - 2nd degree
Heavy Atom Count8
Molecular Weight110.15
Refractive IndexMAXIMUM ABSORPTION (ETHANOL): 231 NM (LOG E= 4.12); INDEX OF REFRACTION: 1.5005 @ 20 °C/D
Monoisotopic Mass110.073164938
Isotope Atom Count0
Physical DescriptionLiquid; Colorless to yellow liquid with an almond-like odor; [MSDSonline]
Rotatable Bond Count1
Kovats Retention IndexStandard polar: 1490
Hydrogen Bond Donor Count0
Covalently-Bonded Unit Count1
Hydrogen Bond Acceptor Count1
Other Experimental PropertiesWt/gal = 8.1 lbs at 20 °C
Topological Polar Surface Area17.1 Ų
Defined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Atom Stereocenter Count1
Undefined Bond Stereocenter Count0

Safety information

DOT Label:
Flammable Liquid
First Aid:
ERG2024, Guide 129 (1,2,3,6-Tetrahydrobenzaldehyde): In Canada, an Emergency Response Assistance Plan (ERAP) may be required for this product. Please consult the shipping paper and/or the "ERAP" section.
Fire Hazards:
ERG2024, Guide 129 (1,2,3,6-Tetrahydrobenzaldehyde): · Many liquids will float on water.
Fire Fighting:
FIRE INVOLVING TANKS, RAIL TANK CARS OR HIGHWAY TANKS: Fight fire from maximum distance or use unmanned master stream devices or monitor nozzles. Cool containers with flooding quantities of water until well after fire is out. Withdraw immediately in case of rising sound from venting safety devices or discoloration of tank. ALWAYS stay away from tanks in direct contact with flames. For massive fire, use unmanned master stream devices or monitor nozzles; if this is impossible, withdraw from area and let fire burn. (ERG, 2024)
Toxicity Data:
LC50 (rat) = 2,000 ppm/4h
Health Hazards:
ERG2024, Guide 129 (1,2,3,6-Tetrahydrobenzaldehyde): · Runoff from fire control or dilution water may cause environmental contamination.
Reactive Group:
Hydrocarbons, Aliphatic Unsaturated
Adverse Effects:
Dermatotoxin - Skin burns.
Hazards Summary:
A strong tissue irritant; May cause burns to skin and eyes; [CAMEO] An irritant; May cause burns to eyes; [MSDSonline]
DOT ID and Guide:
2498 129
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.
Reactivity Profile:
1,2,3,6-TETRAHYDROBENZALDEHYDE is an aldehyde. Aldehydes are frequently involved in self-condensation or polymerization reactions. These reactions are exothermic; they are often catalyzed by acid. Aldehydes are readily oxidized to give carboxylic acids. Flammable and/or toxic gases are generated by the combination of aldehydes with azo, diazo compounds, dithiocarbamates, nitrides, and strong reducing agents. Aldehydes can react with air to give first peroxo acids, and ultimately carboxylic acids. These autoxidation reactions are activated by light, catalyzed by salts of transition metals, and are autocatalytic (catalyzed by the products of the reaction). The addition of stabilizers (antioxidants) to shipments of aldehydes retards autoxidation.
Preventive Measures:
Personnel protection: Avoid breathing vapors. Keep upwind. Avoid bodily contact with the material. ... Do not handle broken packages unless wearing appropriate personal protective equipment. Wash away any material which may have contacted the body with copious amounts of water or soap and water. If contact with the material anticipated, wear appropriate chemical protective clothing.
Nonfire Spill Response:
LARGE SPILL: Dike far ahead of liquid spill for later disposal. Water spray may reduce vapor, but may not prevent ignition in closed spaces. (ERG, 2024)
Air and Water Reactions:
Flammable. Slightly soluble in water.
Human Toxicity Excerpts:
The mucus membranes of the nasal and oral passages and the upper respiratory tract are affected, producing a burning sensation ... bronchial constriction, choking, and coughing. The eyes tear, and a burning sensation is noted on the skin of the face. /Aldehydes/
Fire Fighting Procedures:
If material on fire or involved in fire: Do not extinguish fire unless flow can be stopped or safely confined. Use water in flooding quantities as fog. Cool all affected containers with flooding quantities of water. Apply water from as far a distance as possible. Solid streams of water may be ineffective. Use "alcohol" foam, dry chemical or carbon dioxide.
Isolation and Evacuation:
Evacuation: ERG2024, Guide 129 (1,2,3,6-Tetrahydrobenzaldehyde): · If tank, rail tank car or highway tank is involved in a fire, ISOLATE for 800 meters (1/2 mile) in all directions; also, consider initial evacuation for 800 meters (1/2 mile) in all directions.
DOT Hazard Classification:
Placard/Label(s)
NFPA Hazard Classification:
NFPA Instability Rating: 0 - Materials that in themselves are normally stable, even under fire conditions.
Accidental Release Measures:
Spill or Leak: ERG2024, Guide 129 (1,2,3,6-Tetrahydrobenzaldehyde): · Water spray may reduce vapor, but may not prevent ignition in closed spaces.
Non-Human Toxicity Excerpts:
Study was conducted to determine if HCHO pretreatment would cause sensory irritation cross tolerance to other inhaled aldehydes. Male F-344 rats, weighing 190 to 210 g, were pretreated with 15 ppm HCHO, 6 hr/day for 9 days, and challenged on the 10th day with a saturated (acetaldehyde, propionaldehyde, and butyraldehyde), unsaturated (acrolein and crotonaldehyde), or cyclic (cyclohexanecarboxaldehyde, 3-cyclohexene-1-carboxaldehyde, and benzaldehyde) aldehyde. The sensory irritation response in these animals was quantified by measuring respiratory rate depression in a head-only inhalation chamber in naive (nonpretreated) animals, the concentration eliciting a 50% decrease in respiratory rate (RD50) was 23 ppm or less for unsaturated aliphatic aldehydes. For cyclic and saturated aliphati...
Hazard Classes and Categories:
Flammable agents - 2nd degree
Personal Protective Equipment (PPE):
Personnel protection: ... Wear appropriate chemical protective gloves, boots, and goggles.
Shipping Name/ Number DOT/UN/NA/IMO:
IMO 3.3; 1,2,3,6-TETRAHYDROBENZALDEHYDE
Emergency Response Planning Guidelines:
Emergency Response: ERG2024, Guide 129 (1,2,3,6-Tetrahydrobenzaldehyde): · For massive fire, use unmanned master stream devices or monitor nozzles; if this is impossible, withdraw from area and let fire burn.
Skin, Eye, and Respiratory Irritations:
The low molecular weight aldehydes, the halogenated aliphatic aldehydes, and the unsaturated aldehydes are particularly irritating. /Aldehydes/
Exposure Control and Personal Protection:
Protective Clothing: ERG2024, Guide 129 (1,2,3,6-Tetrahydrobenzaldehyde): · Structural firefighters' protective clothing provides thermal protection but only limited chemical protection.

Production methods and uses

Production method
PROBABLY BY REACTION OF ACROLEIN WITH BUTADIENE
purpose
Uses:
Intermediate, improves water resistance of textiles.

Related

upstream information
Methods of Manufacturing:
ACROLEIN (CID:7847); BUTADIENE (CID:7845)
downstream information

No downstream information yet

MSDS

Found 1 shareMSDS
100-50-5 | 1,2,3,6-tetrahydrobenzaldehyde | 1,2,3,6-tetrahydrobenzaldehyde