基本情報
- 標準SMILES
O=CC1CC=CCC1- InChIKey
DCFDVJPDXYGCOK-UHFFFAOYSA-N- 分子式
- C7H10O
- 平均分子量
- 110.15 g/mol
- 単同位体質量
- 110.07316494
概要
1,2,3,6-tetrahydrobenzaldehyde appears as a colorless liquid. Less dense than water and slightly soluble in water. Hence floats on water. Irritates skin, eyes and mucous membranes. Used to make fabrics water resistant, and to make other chemicals.
名称と識別子
- 優先名称
- 3-Cyclohexene-1-carboxaldehyde
- IUPAC
- cyclohex-3-ene-1-carbaldehyde
- 現地名
- 3-シクロヘキセン-1-カルボキシアルデヒド
- 英語名
- 3-Cyclohexene-1-carboxaldehyde
- 分子式
- C7H10O
- 分子量
- 110.15
名称と別名
名称をさらに表示
データベース識別子
- CAS
100-50-5、1321-16-0- PubChem CID
- 7508
- DTXSID
DTXSID1026661- ChEMBL
CHEMBL3188123- UNII
- GAK9539347
- EC Number
- 202-858-3
- Nikkaji
- J24.543G
物性
構造計算による物性
- XLogP
- 1.2
- 極性表面積
- 17.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 1
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 105
実験および物理化学的性質
Chemical Classes
Other Classes -> Benzaldehydes
Flammable agents - 2nd degree
Solubility
Soluble in acetone and methanol, slightly soluble in cabon tetrachloride.
Slightly soluble in water.
Flash Point
135 °F (NFPA, 2010)
57 °C
135 °F (57 °C) (OPEN CUP)
Physical Description
1,2,3,6-tetrahydrobenzaldehyde appears as a colorless liquid. Less dense than water and slightly soluble in water. Hence floats on water. Irritates skin, eyes and mucous membranes. Used to make fabrics water resistant, and to make other chemicals.
Liquid; [HSDB] Colorless to yellow liquid with an almond-like odor; [MSDSonline]
Other Experimental Properties
Freezing point = -100 °C
Wt/gal = 8.1 lbs at 20 °C
物理化学的性質
- 融点
- 1 · 1-3°C
- 沸点
- 163 · 163-164 °C(lit.)
- 比重(密度)
- 0.94 g/mL · 0.94 g/mL at 25 °C(lit.)
- 蒸気密度
- 3.8 · 3.8 (vs air)
- 蒸気圧
- 2.52 hPa · 2.52hPa at 25℃
- 屈折率
- 20 · n20/D 1.4745(lit.)
- 闪点
- 115 °F · 115 °F
- 貯蔵温度
- 2 · 2-8°C
- 溶解性
- Slightly soluble in water
- 外見
- clear liquid
- 色
- Colorless to Light yellow
- 水溶解度
- 11.5 g/L · 11.5g/L at 20℃
- BRN
- 774001 · 774001
- 安定性
- 安定。強酸化剤、強塩基、強還元剤とは相容れない。
- InChI
- 1S/C7H10O/c8-6-7-4-2-1-3-5-7/h1-2,6-7H,3-5H2
- InChIKey
- DCFDVJPDXYGCOK-UHFFFAOYSA-N
- SMILES
- [H]C(=O)C1CCC=CC1
- LogP
- 1.89 · 1.89
- CAS データベース
- 100 · 100-50-5(CAS DataBase Reference)
- NISTの化学物質情報
- 3 · 3-Cyclohexene-1-carboxaldehyde(100-50-5)
- EPAの化学物質情報
- 3 · 3-Cyclohexene-1-carboxaldehyde (100-50-5)
化学的性質
化学的特性slightly yellowish-green liquid
安全と法規制
GHS分類
GHS Classification
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 52 reports by companies from 11 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: 3-Cyclohexene-1-carboxaldehyde
Status: Active Update: 19-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/17258
3-Cyclohexene-1-carboxaldehyde: Does not have an individual approval but may be used under an appropriate group standard
The New Jersey Worker and Community Right to Know Act requires public and private employers to provide information about hazardous substances at their workplaces. (N.J.S.A. 34:5A-1 et. seq.)
Fire Hazards
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.
Health Hazards
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
· May cause toxic effects if inhaled or absorbed through skin.
TSCA Requirements
Section 8(a) of TSCA requires manufacturers of this chemical substance to report preliminary assessment information concerned with production, use, and exposure to EPA as cited in the preamble in 51 FR 41329.
Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. 3-cyclohexene-1-carboxaldehyde is included on this list.
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.
DOT Emergency Guidelines
/GUIDE 129: FLAMMABLE LIQUIDS (Polar/Water-Miscible/Noxious)/ Fire or Explosion: HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames. Vapors may form explosive mixtures with air. Vapors may travel to source of ignition and flash back. Most vapors are heavier than air. They will spread along ground and collect in low or confined areas (sewers, basements, tanks). Vapor explosion hazard indoors, outdoors or in sewers. Those substances designated with a (P) may polymerize explosively when heated or involved in a fire. Runoff to sewer may create fire or explosion hazard. Containers may explode when heated. Many liquids are lighter than water.
/GUIDE 129: FLAMMABLE LIQUIDS (Polar/Water-Miscible/Noxious)/ Health: May cause toxic effects if inhaled or absorbed through skin. Inhalation or contact with material may irritate or burn skin and eyes. Fire will produce irritating, corrosive and/or toxic gases. Vapors may cause dizziness or suffocation. Runoff from fire control or dilution water may cause pollution.
/GUIDE 129: FLAMMABLE LIQUIDS (Polar/Water-Miscible/Noxious)/ Public Safety: CALL Emergency Response Telephone Number on Shipping Paper first. If Shipping Paper not available or no answer, refer to appropriate telephone number listed on the inside back cover. As an immediate precautionary measure, isolate spill or leak area for at least 50 meters (150 feet) in all directions. Keep unauthorized personnel away. Stay upwind. Keep out of low areas. Ventilate closed spaces before entering.
/GUIDE 129: FLAMMABLE LIQUIDS (Polar/Water-Miscible/Noxious)/ Protective Clothing: Wear positive pressure self-contained breathing apparatus (SCBA). Structural firefighters' protective clothing will only provide limited protection.
For more DOT Emergency Guidelines (Complete) data for 3-CYCLOHEXENE-1-CARBOXALDEHYDE (8 total), please visit the HSDB record page.
DOT Hazard Classification
1,2,3,6-Tetrahydrobenzaldehyde
UN2498
Class 3 Flammable and combustible liquid (49 eCFR § 173.120)
PG III: the degree of danger presented by the material is minor
安全と保護具
Accidental Release Measures
· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.
· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.
First Aid
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
General First Aid:
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.
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.
Preventive Measures
If material not on fire and not involved in fire: Keep sparks, flames, and other sources of ignition away. Keep material out of water sources and sewers. Build dikes to contain flow as necessary.
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.
Isolation and Evacuation
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Immediate precautionary measure
Personal Protective Equipment (PPE)
Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Personnel protection: ... Wear appropriate chemical protective gloves, boots, and goggles.
毒性情報
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/
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 aliphatic aldehydes, the RD50 ranged from 600 to 1000 ppm and 3000 to 6800 ppm, respectively. Formaldehyde pretreatment resulted in cross tolerance only with acetaldehyde (RD50 increased 3.5-fold) and acrolein (RD50 increased 5-fold the development of cross tolerance following HCHO pretreatment is not a general phenomenon.
法規制情報
TSCA Requirements
Section 8(a) of TSCA requires manufacturers of this chemical substance to report preliminary assessment information concerned with production, use, and exposure to EPA as cited in the preamble in 51 FR 41329.
Pursuant to section 8(d) of TSCA, EPA promulgated a model Health and Safety Data Reporting Rule. The section 8(d) model rule requires manufacturers, importers, and processors of listed chemical substances and mixtures to submit to EPA copies and lists of unpublished health and safety studies. 3-cyclohexene-1-carboxaldehyde is included on this list.
安全データ
- F
- 10
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- GW2800000
- ridadr
- UN 2498
- hs_code
- 29122990
- risk_code
- 21-36/37/38
- 化審法
- (3)-3656
- 消防法
- 危-4-2-III
- hazard_code
- Xn
- safety_code
- 26-36-45
- hazard_class
- 3
- packing_group
- III
- Hazard Classifications
- Acute Tox. 4 DermalEye Dam. 1Flam. Liq. 3Skin Corr. 1ASTOT SE 3
- ストレージクラス
- 3 - Flammable liquids
- 有毒物質データの
- 100-50-5(Hazardous Substances Data)
化学と産業
薬理情報
Metabolism/Metabolites
Aldehydes are readily oxidized to organic acids, which, in turn, can serve as substrates for fatty acid oxidation pathways and the Krebs cycle. ... Oxidation of aldehydes is catalyzed by aldehyde dehydrogenase, which has been found in the brain, erythrocytes, liver, kidney, heart, and placenta. /Aldehydes/
... The detoxification of aldehydes can be seen to proceed basically via two routes: (1) an oxidation to yield readily metabolized acids; (2) inactivation by reaction with sulfhydryl groups, particularly glutathione. Under conditions that either deplete glutathione levels, or that result in an inhibition of aldehyde dehydrogenase (for example, Antabuse treatment), the acute and chronic effects of aldehyde toxicity might be more fully expressed. /Aldehydes/
用途と製造
Uses
Used as a chemical intermediate (epoxides used in electrical insulator manufacturing) and agent for improving textile water resistance; [HSDB]
Textiles (Fiber & Fabric Manufacturing) [Category: Industry]
CHEM INT FOR EPOXIDES USED IN ELECTRICAL INSULATOR MFR; FOR 3-CYCLOHEXENE-1,1-DIMETHANOL; FOR CYCLOALIPHATIC EPOXY RESINS; AGENT FOR IMPROVING TEXTILE WATER RESISTANCE-POSSIBLE USE
Intermediate, improves water resistance of textiles.
U.S. Production
(1981) PROBABLY GREATER THAN 2.27X10+6 GRAMS
(1982) PROBABLY GREATER THAN 2.27X10+6 GRAMS
応用分野
使用Cyclohex-3-ene-1-carbaldehyde can be used as coupled exposure to ingredients of cosmetic products.
一般的な説明A colorless liquid. Flash point 135°F. Less dense than water and slightly soluble in water. Hence floats on water. Irritates skin, eyes and mucous membranes. Used to make fabrics water resistant, and to make other chemicals.
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