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3-ヒドロキシ-2,2-ジメチルプロピオン酸ラクトン

Pivalolactone

HCID 16059
ノート反応
基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
部分構造検索類似構造を探す

基本情報

CAS
1955-45-9
標準SMILES
CC1(C)COC1=O
InChIKey
ULKFLOVGORAZDI-UHFFFAOYSA-N
分子式
C5H8O2
平均分子量
100.12 g/mol
単同位体質量
100.05242949

概要

Pivalolactone is a clear colorless liquid. (NTP, 1992)

名称と識別子

優先名称
Pivalolactone
IUPAC
3,3-dimethyloxetan-2-one
現地名
3-ヒドロキシ-2,2-ジメチルプロピオン酸ラクトン
英語名
Pivalolactone.
分子式
C5H8O2
分子量
100.12

名称と別名

PIVALOLACTONEPivalic acid lactone3,3-Dimethyl-2-oxetanoneDimethyl propiolactone2-Oxetanone, 3,3-dimethyl-NCI-C04126HSDB 4117alpha,alpha-Dimethyl-beta-propiolactone3,3-Dimethyl-2-oxethanoneCCRIS 5243,3-Dimethyl-beta-propiolactoneUNII-6813U5R1GP
名称をさらに表示
3-ヒドロキシ-2,2-ジメチルプロピオン酸ラクトンジメチルプロピオラクトンα,α-ジメチル-β-プロピオラクトン2,2-ジメチル-3-ヒドロキシプロパン酸ラクトンピバロラクトン3,3-ジメチルオキセタン-2-オンNCI-C-04126Pivalolactone.PPIVALOLACTONEPivalolactone (in chloroform ~1.6% w/v)2,2-Dimethyl-3-hydroxypropanoic acid lactone
BRN 12806486813U5R1GPPropanoic acid, 3-hydroxy-2,2-dimethyl-, beta-lactone.alpha.,.alpha.-Dimethyl-.beta.-propiolactone.alpha.,.alpha.-Dimethylpropiolactone5-17-09-00032 (Beilstein Handbook Reference)PIVALOLACTONE [HSDB]DTXSID0021171

データベース識別子

CAS
1955-45-9
PubChem CID
16059

物性

構造計算による物性

XLogP
0.8
極性表面積
26.3 Ų
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
7
形式電荷
0
複雑度
105

実験および物理化学的性質

Chemical ClassesOther Classes -> Lactones
Solubility10 to 50 mg/mL at 66 °F (NTP, 1992)
Physical Description · 2 件

Pivalolactone is a clear colorless liquid. (NTP, 1992)

Clear colorless liquid; [CAMEO]

物理化学的性質

融点
-12.9 °C · -12.9°C
沸点
51 °C@20mmHg · 51°C@20mmHg.
比重(密度)
0.9971 · 0.9971 (rough estimate)
屈折率
1.4043 · 1.4043 (estimate)
溶解性
soluble in Chloroform, Methanol
外見
Colourless Solution
安定性
安定。可燃性。強力な酸化剤とは相容れない。
LogP
-0.243 · -0.243 (est)
EPAの化学物質情報
Pivalolactone (1955-45-9)

化学的性質

化学的特性colourless liquid

安全と法規制

安全情報は参考情報です。供給元の安全データシート(SDS)、適用法令、専門家による評価に代わるものではありません。

危険有害性情報

Fire HazardsFlash point data for this chemical are not available; however, it is probably combustible. (NTP, 1992)
Hazards SummaryA tumorigen and mutagen; [RTECS] Carcinogenicity tests were positive in rats but negative in mice; [NTP]
Reactive GroupEsters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters
Special ReportsDHEW/NCI; Bioassay of Pivalolactone for Possible Carcinogenicity (1978) Technical Rpt Series No. 140 DHEW Pub No. (NIH) 78-1395
Reactivity Profile · 1 件

PIVALOLACTONE is an ester. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides. This chemical is incompatible with alkanes. (NTP, 1992)

Air and Water ReactionsThis chemical is unstable in water. Slowly hydrolyzes

安全と保護具

Fire FightingFires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. (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.

化学と産業

用途と製造

Uses · 2 件

Used as intermediate for sulfur-containing pivalic acid derivatives; Not commercially produced in the US; [HSDB] Used to make thermoplastic polyesters; [Ullmann]

CHEM INT FOR SULFUR-CONTAINING PIVALIC ACID DERIVATIVES

U.S. Exports · 2 件

(1977) No Data

(1979) No Data

U.S. Imports · 2 件

(1977) No Data

(1979) No Data

U.S. Production · 2 件

(1977) NOT PRODUCED COMMERCIALLY IN US

(1979) NOT PRODUCED COMMERCIALLY IN US

Methods of ManufacturingABSTRACTION OF SODIUM CHLORIDE FROM SODIUM SALT OF MONOCHLOROPIVALIC ACID
General Manufacturing Information2-Oxetanone, 3,3-dimethyl-: INACTIVE

応用分野

使用Carcinogenic agent. Shows mutagenicity

一般的な説明Clear colorless liquid.

上流・下流製品情報

下流製品

2,2-ジメチル酪酸3-ブロモ-2,2-ジメチルプロピオン酸

サプライヤー11 社

武汉丰泰威远科技有限公司+86-27-8746-5837 +86-18627785180 · [email protected]

関連反応

7 件
反応記録を作成
HRID 258629 の反応式
HRID 258629反応物としてuspto-grants-1977_07
HRID 1579567 の反応式
HRID 1579567生成物として反応物としてuspto-grants-1976_01
HRID 1579568 の反応式
HRID 1579568生成物として反応物としてuspto-grants-1976_01
HRID 1579569 の反応式
HRID 1579569生成物として反応物としてuspto-grants-1976_01
HRID 2398029 の反応式
HRID 2398029生成物として反応物としてuspto-grants-1977_05
HRID 2398030 の反応式
HRID 2398030生成物として反応物としてuspto-grants-1977_05
HRID 2398031 の反応式
HRID 2398031生成物として反応物としてuspto-grants-1977_05

化合物ノート

読み込み中…

このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
DTXSID
DTXSID0021171
UNII
6813U5R1GP
Nikkaji
J42.694F
Nonfire Spill Response · 1 件

SMALL SPILLS AND LEAKAGE: If you spill this chemical, FIRST REMOVE ALL SOURCES OF IGNITION. Then, use absorbent paper to pick up all liquid spill material. Your contaminated clothing and absorbent paper should be sealed in a vapor-tight plastic bag for eventual disposal. Solvent wash all contaminated surfaces with 60-70% ethanol followed by washing 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.

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

Ongoing Test Status · 1 件

The following link will take the user to the National Toxicology Program (NTP) Test Agent Search Results page, which tabulates all of the "Standard Toxicology & Carcinogenesis Studies", "Developmental Studies", and "Genetic Toxicity Studies" performed with this chemical. Clicking on the "Testing Status" link will take the user to the status (i.e., in review, in progress, in preparation, on test, completed, etc.) and results of all the studies that the NTP has done on this chemical. [http://ntp-apps.niehs.nih.gov/ntp_tox/index.cfm?fuseaction=ntpsearch.searchresults&searchterm=1955-45-9]

Carcinogen Classification · 6 件

Pivalolactone

TR-140: Bioassay of Pivalolactone for Possible Carcinogenicity (CASRN 1955-45-9) (1978 )

06/29/78

Clear Evidence

Clear Evidence

No Evidence

Non-Human Toxicity Excerpts... Levels of Evidence of Carcinogenicity: Male Rats: Positive; Female Rats: Positive; Male Mice: Negative; Female Mice: Negative.
National Toxicology Program Studies · 1 件

The bioassay of pivalolactone for possible carcinogenicity was conducted using Fischer 344 rats and B6C3Fl mice. Pivalolactone in water was admin by gavage, at either of two dosages, to groups of 50 male and 50 female animals of each species. The high and low dosages of pivalolactone utilized were, respectively, 300 and 150 mg/kg/day for rats and 150 and 75 mg/kg/day for mice. After a 103 wk period of compound admin for rats and a 102 wk period of cmpd admin for mice, rats were observed for 2 additional wk and mice for 1 additional wk. Twenty animals of each sex and species were placed on test as vehicle controls. ... This study provided no evidence for the carcinogenicity of pivalolactone in B6C3Fl mice of either sex. ... Levels of Evidence of Carcinogenicity: Male Rats: Positive; Female Rats: Positive; Male Mice: Negative; Female Mice: Negative.

安全データ

tsca
TSCA listed
有毒物質データの
1955-45-9(Hazardous Substances Data)
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
上海鑫圭生物科技有限公司15121041756 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
安耐吉化学&3A(安徽泽升科技股份有限公司)400-0056266 · [email protected]
BOC Sciences[email protected]
Shaanxi Didu New Materials Co. Ltd+86-86-17392712779 +86-13289823923 · [email protected]
深圳聚合生化科技有限公司+86-400-002-6226 13028896684 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
北京百灵威科技有限公司18210857532 18210857532 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]