β-ブチロラクトン

beta-BUTYROLACTONE

HCID 18303CAS 3068-88-0

部分構造検索類似構造を探す

基本情報

標準SMILES: CC1CC(=O)O1
InChIKey: GSCLMSFRWBPUSK-UHFFFAOYSA-N
分子式: C4H6O2
平均分子量: 86.09 g/mol
単同位体質量: 86.03677943

概要

beta-Butyrolactone can cause cancer according to an independent committee of scientific and health experts.

名称と識別子

優先名称: beta-BUTYROLACTONE
IUPAC: 4-methyloxetan-2-one
現地名: β-ブチロラクトン
英語名: BETA-BUTYROLACTONE
分子式: C4H6O2
分子量: 86.09

名称と別名

beta-Butyrolactone3068-88-02-Oxetanone, 4-methyl-4-METHYL-2-OXETANONEHydroxybutyric acid lactoneDTXSID10202238BB68V31MTDTXCID50223RefChem:119217DL-BETA-BUTYROLACTONE221-330-3253-093-7

名称をさらに表示

β-ブチロラクトン2-メチルオキセタン-4-オン2-オキソ-4-メチルオキセタン3-メチル-3-ヒドロキシプロパン酸ラクトン3-ブチロラクトン3-ヒドロキシブタン酸ラクトン4-メチル-オキセタン-2-オン4-メチルオキセタン-2-オンβブチロラクトン4-メチルプロピオラクトン4-メチル-2-オキセタノンβ-メチルプロピオラクトン3-ブタノリド3-ヒドロキシブタン酸1,3-ラクトンﾍﾞｰﾀ-ﾌﾞﾁﾛﾗｸﾄﾝ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

データベース識別子

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

物性

構造計算による物性

XLogP: 0.3
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 0
重原子数: 6
形式電荷: 0
複雑度: 77.6

実験および物理化学的性質

Chemical Classes · 2 件

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)

物理化学的性質

融点: 43.5 °C · −43.5 °C(lit.)
沸点: 71 · 71-73 °C29 mm Hg(lit.)
比重(密度): 1.056 g/mL · 1.056 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.411(lit.)
闪点: 140 °F · 140 °F
貯蔵温度: 2 · Storage temp. 2-8°C
色: Colorless to Almost colorless
水溶解度: 132.7 g/L · 132.7g/L(18℃)
安定性: 安定。強塩基、強酸化剤とは相容れない。可燃性。
主な用途: 洗浄剤化粧品フレーバーそして香料食品および飲料パーソナルケア
InChI: InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3
InChIKey: GSCLMSFRWBPUSK-UHFFFAOYSA-N
SMILES: O1C(C)CC1=O
CAS データベース: 3068 · 3068-88-0(CAS DataBase Reference)
EPAの化学物質情報: .beta.-Butyrolactone (3068-88-0)

化学的性質

化学的特性colourless liquid

安全と法規制

GHS分類

GHS Classification · 6 件

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]

危険有害性情報

Regulatory Information · 4 件

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 · 1 件

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.

安全と保護具

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 · 1 件

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 · 1 件

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.

毒性情報

Adverse EffectsNeurotoxin - Acute solvent syndrome

Carcinogen Classification · 5 件

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 · 4 件

0.00029

CALEPA

安全データ

wgk: 3
tsca: TSCA listed
rtecs: RQ8050000
ridadr: UN 1993 3/PG 3
hs_code: 2932.20.5050
risk_code: 36/38-40
化審法: (5)-12
消防法: 危-4-2-III
hazard_code: Xn
safety_code: 26-36
hazard_class: 3.2
packing_group: III
Hazard Classifications: Carc. 2Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

General Manufacturing Information2-Oxetanone, 4-methyl-: ACTIVE

応用分野

使用β-Butyrolactone was used in the preparation of (3- O -[oligo-(3-hydroxybutyrate ester)] fluorescein, fluorescein derivative of poly(3-hydroxybutyrate) via anionic polymerization.

一般的な説明Clear colorless liquid with an acetone-like odor.