基本信息
- 标准SMILES
CC1CC(=O)O1- InChIKey
GSCLMSFRWBPUSK-UHFFFAOYSA-N- 分子式
- C4H6O2
- 平均分子量
- 86.09 g/mol
- 单同位素质量
- 86.03677943
概述
beta-Butyrolactone can cause cancer according to an independent committee of scientific and health experts.
名称与标识
- 首选名称
- beta-BUTYROLACTONE
- IUPAC
- 4-methyloxetan-2-one
- 中文名
- B-丁内酯
- 英文名
- BETA-BUTYROLACTONE
- 分子式
- C4H6O2
- 分子量
- 86.09
名称与别名
beta-Butyrolactone3068-88-02-Oxetanone, 4-methyl-4-METHYL-2-OXETANONEHydroxybutyric acid lactoneDTXSID10202238BB68V31MTDTXCID50223RefChem:119217DL-BETA-BUTYROLACTONE221-330-3253-093-7
展开更多名称
Β-丁内酮β-丁内酯B-丁内酯β-丁内酯Β-丁内酯标准品BETA-丁内酯Β-甲基-Β-丙内酯3-羟基丁酸 Β-内酯4-甲基-β-丙酰内酯4-甲基氧杂环丁烷-2-酮β-BUTYROLACTONE4-methyl-2-oxetanonb-Methyl-b-propiolactone3-BUTANOLIDE3-ButyrolactoneSS-BUTYROLACTONEbeta-Butyrolakton
4-Methyloxetan-2-one(+/-)-b-Butyrolactoneb-Butyrolactone.beta.-Butyrolactone36536-46-6beta-MethylpropiolactoneDL-.beta.-ButyrolactoneMFCD00005170
数据库标识
- CAS
3068-88-0、36536-46-6- PubChem CID
- 18303
- DTXSID
DTXSID1020223- ChEMBL
CHEMBL1361205- ChEBI
CHEBI:82296- UNII
- 8BB68V31MT
- EC Number
- 221-330-3、253-093-7
- Nikkaji
- J10.579A、J3.731.997J
性质
结构计算性质
- XLogP
- 0.3
- 极性表面积
- 26.3 Ų
- 氢键供体
- 0
- 氢键受体
- 2
- 可旋转键
- 0
- 重原子
- 6
- 形式电荷
- 0
- 复杂度
- 77.6
实验与物化性质
Chemical Classes
Other Classes -> Lactones
Carcinogens
Density1.0555 at 68 °F (NTP, 1992) - Denser than water; will sink
Solubilitygreater than or equal to 100 mg/mL at 73 °F (NTP, 1992)
Flash Point140 °F (NTP, 1992)
Boiling Point160 to 163 °F at 29 mmHg (NTP, 1992)
Melting Point-46.3 °F (NTP, 1992)
Vapor Pressure
0.5 mmHg at 108 °F ; 5.5 mmHg at 124 °F; 18.5 mmHg at 163 °F (NTP, 1992)
1.65 [mmHg]
Physical Description
Beta-butyrolactone is a clear colorless liquid with an acetone-like odor. (NTP, 1992)
Clear colorless liquid with an odor like acetone; [CAMEO]
物理化学性质
- 熔点
- 43.5 °C · −43.5 °C(lit.)
- 沸点
- 71 · 71-73 °C29 mm Hg(lit.)
- 密度
- 1.056 g/mL · 1.056 g/mL at 25 °C(lit.)
- 折射率
- 20 · n20/D 1.411(lit.)
- 闪点
- 140 °F · 140 °F
- 储存条件
- 2 · Storage temp. 2-8°C
- 颜色
- Colorless to Almost colorless
- 水溶解性
- 132.7 g/L · 132.7g/L(18 ºC)
- 稳定性
- Stable. Incompatible with strong bases, strong oxidizing agents. Flammable.
- 主要应用
- cleaning productscosmeticsflavors and fragrancesfood and beveragespersonal care
- InChI
- InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3
- InChIKey
- GSCLMSFRWBPUSK-UHFFFAOYSA-N
- SMILES
- O1C(C)CC1=O
- CAS 数据库
- 3068 · 3068-88-0(CAS DataBase Reference)
- (IARC)致癌物分类
- 2 B · 2B (Vol. 11, Sup 7, 71) 1999
- EPA化学物质信息
- .beta.-Butyrolactone (3068-88-0)
安全与法规
GHS分类
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P203, P210, P233, P240, P241, P242, P243, P264, P264+P265, P280, P302+P352, P303+P361+P353, P305+P351+P338, P318, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
危害信息
Regulatory Information
Chemical: 2-Oxetanone, 4-methyl-
Hazard Traits - Carcinogenicity
2-Oxetanone, 4-methyl-: 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.)
Other Safety InformationIMAP assessments - 2-Oxetanone, 4-methyl-: Human health tier II assessment
DOT LabelFlammable Liquid
Fire HazardsThis chemical is combustible. (NTP, 1992)
Health HazardsSYMPTOMS: Symptoms of exposure to this compound include irritation of the skin, eyes, mucous membranes and upper respiratory tract.
Hazards Summary
Highly flammable; A skin, eye, mucous membrane, and upper respiratory tract irritant; Harmful by ingestion, inhalation, and skin absorption; [CAMEO] A moderate skin irritant; [RTECS] A skin and strong eye irritant; Suspected carcinogen; [Sigma-Aldrich MSDS] See Butyrolactone.
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Reactivity AlertsHighly Flammable
Reactivity ProfileBETA-BUTYROLACTONE is incompatible with strong oxidizers and strong bases. It is hydrolyzed by water and aqueous alkali. (NTP, 1992)
Air and Water ReactionsHighly flammable. Water soluble
Hazard Classes and Categories
Flam. Liq. 3 (100%)
Flam. Liq. 3 (100%)
Carcinogenicity - category 2
Skin corrosion/irritation - Category 2
Carcinogenicity - Category 1B
Skin corrosion/irritation - Category 2
安全与防护
Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. A water spray may also be used. (NTP, 1992)
First Aid
EYES: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. IMMEDIATELY transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop.
Nonfire Spill Response
SMALL SPILLS AND LEAKAGE: If you should spill this chemical, use absorbent paper to pick up all liquid spill material. Seal the absorbent paper, as well as any of your clothing which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Wash any surfaces you may have contaminated with a soap and water solution. Do not reenter the contaminated area until the Safety Officer (or other responsible person) has verified that the area has been properly cleaned.
Isolation and EvacuationExcerpt from ERG Guide 128 [Flammable Liquids (Water-Immiscible)]:
Personal Protective Equipment (PPE)MINIMUM PROTECTIVE CLOTHING: If Tyvek-type disposable protective clothing is not worn during handling of this chemical, wear disposable Tyvek-type sleeves taped to your gloves.
毒理信息
Adverse EffectsNeurotoxin - Acute solvent syndrome
Carcinogen Classification
beta-Butyrolactone
Group 2B: Possibly carcinogenic to humans
Volume 11: (1976) Cadmium, Nickel, Some Epoxides, Miscellaneous Industrial Chemicals and General Considerations on Volatile Anaesthetics
1999
1998
RAIS Toxicity Values
0.00029
CALEPA
1
CALEPA
安全数据
- wgk
- 3
- tsca
- TSCA listed
- RTECS号
- RQ8050000
- 包装类别
- III
- 危险等级
- 3.2
- 存储类别
- 3 - Flammable liquids
- 安全说明
- 26-36
- 海关编码
- 2932.20.5050
- 危险品标志
- Xn
- 危险性类别
- Carc. 2Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2
- 危险类别码
- 36/38-40
- 危险品运输编号
- UN 1993 3/PG 3
毒性防护
急性毒性口服-大鼠 LD50: 17200 微升/公斤
刺激数据皮肤-兔 500 毫克 中度
包装储运
可燃性危险特性热分解排出辛辣刺激烟雾
储运特性库房通风低温干燥
灭火剂水, 干粉, 二氧化碳, 泡沫
化学与工业
用途与制造
General Manufacturing Information2-Oxetanone, 4-methyl-: ACTIVE
制备方法
合成方法B-丁内酯的合成方法多样，一是通过(±)-环氧丙烷合成，合成原料单一，收率高于90%；二是通过异氰酸对硝基苯和(±)-环氧丙烷合成，收率相较于第一种偏低，约为45%。近年，有研究提供了一种金鸡纳碱催化剂催化制备B-丁内酯的方法。首先，金鸡纳碱和硼烷发生硼氢化反应制备得到金鸡纳碱衍生的双官能团催化剂；催化剂催化醛和乙烯酮化合物发生[2+2]加成反应得到目标化合物。所述催化剂是既含有路易斯碱(N)活性中心，又含有路易斯酸(B)活性中心新型双官能团催化剂，将其应用于催化醛和乙烯酮[2+2]加成反应，不仅可以得到B-丁内酯，还可通过调控反应物负载基团得到一系列手性B-丁内酯衍生物。相比较之前的制备方法，该方法催化剂制备过程简短，操作方便，成本低廉。
上下游产品信息
上游原料
试剂价格
- B0901 · 5ML
- B-丁内酯β-Butyrolactone — 590元
- B0901 · 25ML
- β-丁内酯beta-Butyrolactone — 1870元
供应商1 家
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
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