カルバミン酸ブチル

n-Butyl carbamate

HCID 11596CAS 592-35-8

基本情報

標準SMILES
CCCCOC(N)=O
InChIKey
SKKTUOZKZKCGTB-UHFFFAOYSA-N
分子式
C5H11NO2
平均分子量
117.15 g/mol
単同位体質量
117.07897859

名称と識別子

優先名称
n-Butyl carbamate
IUPAC
butyl carbamate
現地名
カルバミン酸ブチル
英語名
n-Butyl carbamate
分子式
C5H11NO2
分子量
117.15

名称と別名

Butyl carbamate592-35-8N-BUTYL CARBAMATECarbamic acid, butyl esterUSAF FO-1USAF EL-101CCRIS 5069HSDB 5498NSC 187EINECS 209-751-0MY8I82AJS5BRN 1744776
名称をさらに表示
カルバミン酸ブチルブチル=カルバマートブチルカルバメートカルバミド酸ブチルカルバミン酸nブチルカルバミン酸N-ブチルブチル カルバマートusaffo-1usafel-101-Butyl carbamateN-BUTYLCARBAMICACIDButyl carbaMate 98%Butyl Carbamate >
AI3-28289NSC-187DTXSID2060462N-BUTYL CARBAMATE [HSDB]RefChem:829363DTXCID7042568209-751-0N-BUTYLCARBAMATE

データベース識別子

CAS
592-35-8
PubChem CID
11596
DTXSID
DTXSID2060462
ChEMBL
CHEMBL3276742
UNII
MY8I82AJS5
EC Number
209-751-0
Nikkaji
J55.507J

物性

構造計算による物性

XLogP
0.8
極性表面積
52.3 Ų
水素結合供与体数
1
水素結合受容体数
2
回転可能結合数
4
重原子数
8

実験および物理化学的性質

Chemical ClassesOther Classes -> Carbamic Acid Esters
SpringerMaterials PropertiesBoiling point
LogP · 2 件

log Kow= 0.85

0.85

Color/FormPRISMS
Solubility · 2 件

Very soluble in ethanol, slightly soluble in chloroform.

In water, 2.58X10+4 mg/l at 37 °C.

Boiling Point204 °C (WITH DECOMP)

物理化学的性質

融点
53 · 53-55 °C (lit.)
沸点
204 °C · 204 °C
比重(密度)
0.9308 · 0.9308 (estimate)
蒸気圧
2.65 hPa · 2.65hPa at 20℃
屈折率
1.4189 · 1.4189 (estimate)
闪点
228 °F · 228 °F

化学的性質

化学的特性WHITE FLAKES

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 2.3% (5 of 222) of reports.

Danger

H302 (97.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P203, P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P354+P338, P317, P318, P321, P330, P333+P317, P362+P364, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 222 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Status: Active Update: 22-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/22604

Butyl carbamate: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Hazards SummaryCorrosive to the eyes; May cause skin sensitization; (based on animal studies); [IUCLID] A severe eye irritant; May cause skin sensitization; [MSDSonline]
Hazard Classes and CategoriesAcute Tox. 4 (97.7%)

安全と保護具

Disposal Methods · 1 件

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.

毒性情報

Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a recommended classification scheme(1), an estimated Koc value of 69(SRC), determined from a measured log Kow of 0.85(2) and a recommended regression-derived equation(3), indicates that n-butyl carbamate is expected to have high mobility in soil(SRC). Volatilization of n-butyl carbamate from moist soil surfaces is not expected to be important(SRC) given an estimated Henry's Law constant of 9.3X10-8 atm-cu m/mole(SRC), using a fragment constant estimation method(4).

AQUATIC FATE: Based on a recommended classification scheme(1), an estimated Koc value of 69(SRC), determined from a measured log Kow of 0.85(2) and a recommended regression-derived equation(3), indicates that n-butyl carbamate is not expected to adsorb to suspended solids and sediment in water(SRC). n-Butyl carbamate is not expected to volatilize from water surfaces(3,SRC) based on an estimated Henry's Law constant of 9.3X10-8 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). According to a classification scheme(5), an estimated BCF of 2.6(3,SRC), from a measured log Kow(2), suggests that bioconcentration in aquatic organisms is low(SRC). Purely aliphatic carbamates are expected to be resistant to hydrolysis under environmental conditions(6). A base-catalyzed second-order rate constant of 6.6X10-5 L/mol-sec(SRC) was estimated using a structure estimation method(7); this corresponds to half-lives of 3300 and 330 years at pH values of 7 and 8, respectively(7,SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), n-butyl carbamate, which has an estimated vapor pressure of 0.15 mm Hg at 25 °C(2,SRC), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase n-butyl carbamate is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be about 1.5 days(3,SRC).

Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.
Soil Adsorption/Mobility · 1 件

The Koc of n-butyl carbamate was estimated as approximately 69(SRC), using a measured log Kow of 0.85(1) and a regression-derived equation(2,SRC). According to a recommended classification scheme(3), this estimated Koc value suggests that n-butyl carbamate is expected to have high mobility in soil(SRC).

Environmental Bioconcentration · 1 件

An estimated BCF of 2.6 was calculated for n-butyl carbamate(SRC), using a measured log Kow of 0.85(1) and a recommended regression-derived equation(2). According to a classification scheme(3), this BCF suggests that bioconcentration in aquatic organisms is low(SRC).

Volatilization from Water/Soil · 1 件

The Henry's Law constant for n-butyl carbamate is estimated as 9.3X10-8 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This value indicates that n-butyl carbamate will be essentially nonvolatile from water surfaces(2,SRC). n-Butyl carbamate's Henry's Law constant(1,SRC) indicates that volatilization from moist soil surfaces is not expected to occur(SRC).

Environmental Abiotic Degradation · 1 件

The rate constant for the vapor-phase reaction of isopropyl carbamate with photochemically-produced hydroxyl radicals has been estimated as 1.1X10-11 cu cm/molecule-sec at 25 °C(SRC) using a structure estimation method(1,SRC). This corresponds to an atmospheric half-life of about 1.5 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1,SRC). Purely aliphatic carbamates are expected to be resistant to hydrolysis under environmental conditions(2). A base-catalyzed second-order rate constant of 6.6X10-5 L/mol-sec(SRC) was estimated using a structure estimation method(3); this corresponds to half-lives of 3300 and 330 years at pH values of 7 and 8, respectively(3,SRC).

安全データ

wgk
1
tsca
TSCA listed
rtecs
EZ0175000
hs_code
29241990
risk_code
22-41-43-36/37/38-10-36-20/21/22
化審法
(2)-1712

化学と産業

用途と製造

Uses · 3 件

Used as a research chemical; Not commercially produced in the US; [HSDB] Used to make paints, lacquers, and varnishes; [IUCLID]

Painting (Pigments, Binders, and Biocides) [Category: Paint]

RESEARCH CHEMICAL

U.S. Production(1979) NOT PRODUCED COMMERCIALLY IN USA
Methods of ManufacturingREACTION OF 1-BUTYL ALCOHOL WITH UREA; REACTION OF 1-BUTYL ALCOHOL WITH ISOCYANURIC ACID
General Manufacturing InformationCarbamic acid, butyl ester: ACTIVE

応用分野

用途有機合成原料。

上流・下流製品情報

サプライヤー50 社

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

関連反応

18 件

関連ノート

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