カルバミン酸ブチル

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 · BUTYL CARBAMATE

https://huagongshe.com/ja/chemical/11596

識別子と物理属性

CAS No.	592-35-8
分子式	C5H11NO2
平均分子量	117.15 g/mol
単同位体質量	117.07897859 g/mol
SMILES	CCCCOC(N)=O
InChIKey	SKKTUOZKZKCGTB-UHFFFAOYSA-N
PubChem CID	11596
ChEMBL	CHEMBL3276742
EC No.	209-751-0
DTXSID	DTXSID2060462
現地名	カルバミン酸ブチル

化学・物理的性質

XLogP	0.8
極性表面積	52.3
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
物質分類	Other Classes -> Carbamic Acid Esters
SpringerMaterials Properties	Boiling point
LogP（分配係数）	log Kow= 0.85
Color/Form	PRISMS
溶解度	Very soluble in ethanol, slightly soluble in chloroform.In water, 2.58X10+4 mg/l at 37 °C.溶ける
沸点	204 °C (WITH DECOMP)
Decomposition	When heated to decomposition it emits toxic fumes of NOx.
融点	53 °C53-55 °C (lit.)
蒸気圧	0.15 [mmHg]2.65hPa at 20℃
Physical Description	SolidSoluble in water (25.8 g/L at 37 deg C)[HSDB]
密度	0.9308 (estimate)
屈折率	1.4189 (estimate)
引火点	228 °F
貯蔵条件	Keep in dark place,Sealed in dry,Room Temperature
pKa（酸解離定数）	13.52±0.50(Predicted)
外観・状態	powder to crystal
色	White to Almost white
ヘンリー定数	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（分配係数）	2.75 at 25℃
CAS データベース	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)

化学的特性

WHITE FLAKES

安全性と法規制

GHS 分類	This chemical does not meet GHS hazard criteria for 2.3% (5 of 222) of reports.DangerH302 (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.
規制情報	Status: Active Update: 22-06-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/22604Butyl 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.
有害性の概要	Corrosive to the eyesMay cause skin sensitization(based on animal studies)[IUCLID] A severe eye irritant[MSDSonline]
Hazard Classes and Categories	Acute Tox. 4 (97.7%)
処分方法	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.
環境中動態	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)

用途

有機合成原料。