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
名称をさらに表示
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
- 形式電荷
- 0
- 複雑度
- 72.8
実験および物理化学的性質
LogP
log Kow= 0.85
0.85
Solubility
Very soluble in ethanol, slightly soluble in chloroform.
In water, 2.58X10+4 mg/l at 37 °C.
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
- 貯蔵温度
- Keep in dark place,Sealed in dry,Room Temperature
- 溶解性
- 溶ける
- 酸解離定数(Pka)
- 13.52 · 13.52±0.50(Predicted)
- 外見
- powder to crystal
- 色
- White to Almost white
- 水溶解度
- 溶ける
- Henry's Law Constant
- 1.1 · 1.1×102 mol/(m3Pa) at 25℃, HSDB (2015)
- InChI
- 1S/C5H11NO2/c1-2-3-4-8-5(6)7/h2-4H2,1H3,(H2,6,7)
- InChIKey
- SKKTUOZKZKCGTB-UHFFFAOYSA-N
- SMILES
- CCCCOC(N)=O
- LogP
- 2.75 at · 2.75 at 25℃
- CAS データベース
- 592 · 592-35-8(CAS DataBase Reference)
- NISTの化学物質情報
- Butyl carbamate(592-35-8)
- EPAの化学物質情報
- Carbamic acid, butyl ester (592-35-8)
化学的性質
化学的特性WHITE FLAKES
安全と法規制
GHS分類
GHS Classification
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
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.
安全と保護具
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.
毒性情報
Environmental Fate
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).
Soil Adsorption/Mobility
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
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
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
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).
Environmental Fate/Exposure Summary
In air, n-butyl carbamate is expected to exist solely as a vapor in the ambient atmosphere based on an estimated vapor pressure of 0.15 mm Hg. Vapor-phase n-butyl carbamate will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals with an estimated half-life of 1.5 days. In soil, an estimated Koc of 69 suggests that isopropyl carbamate is expected to have high mobility. Volatilization from moist soil surfaces is not expected based on an estimated Henry's Law constant of 9.3X10-8 atm-cu m/mole. In water, n-butyl carbamate is not expected to adsorb to suspended solids and sediment in the water column based on its estimated Koc. Volatilization from water surfaces is not expected given this compound's Henry's Law constant. The potential for bioconcentration in aquatic organisms is low based on an estimated BCF of 2.6. Purely aliphatic carbamates are expected to be resistant to hydrolysis under environmental conditions; hydrolysis half-lives of 3300 and 330 years at pH values of 7 and 8, respectively were estimated for n-butyl carbamate. (SRC)
Antidote and Emergency Treatment
For immediate first aid: Ensure that adequate decontamination has been carried out. If victim is not breathing, start artificial respiration, preferably with a demand-valve resuscitator, bag-valve-mask device, or pocket mask as trained. Perform CPR if necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep victim quiet and maintain normal body temperature. Obtain medical attention. /Esters and related compounds/
For basic treatment: Establish a patent airway. Suction if necessary. Watch for signs of respiratory insufficiency and assist ventilations if necessary. Administer oxygen by nonrebreather mask at 10 to 15 L/min. Monitor for pulmonary edema and treat if necessary ... Monitor for shock and treat if necessary ... For eye contamination, flush eyes immediately with water. Irrigate each eye continuously with normal saline during transport ... Do not use emetics. For ingestion, rinse mouth and administer 5 mL/kg up to 200 mL of water for dilution if the patient can swallow, has a strong gag reflex, and does not drool. Administer activated charcoal ... . /Esters and related compounds/
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
- hazard_code
- Xn,Xi,F
- safety_code
- 26-36/37/39-24/25-16-7/9-36/37
- Hazard Classifications
- Acute Tox. 4 OralEye Dam. 1Skin Sens. 1
- ストレージクラス
- 11 - Combustible Solids
- 有毒物質データの
- 592-35-8(Hazardous Substances Data)
化学と産業
用途と製造
Uses
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
応用分野
用途有機合成原料。
上流・下流製品情報
上流原料
サプライヤー50 社
関連反応
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