Aldoxime

HCID 7863CAS 107-29-9

기본 정보

표준 SMILES
CC=NO
InChIKey
FZENGILVLUJGJX-UHFFFAOYSA-N
분자식
C2H5NO
평균 분자량
59.07 g/mol
단동위원소 질량
59.03711378

개요

Acetaldehyde oxime appears as a colorless liquid with a pungent odor. Has two crystalline modifications, one melting at 12 °C and the other at 46.5 °C.

이름 및 식별자

우선 이름
Aldoxime
IUPAC
N-ethylidenehydroxylamine

이름 및 동의어

ACETALDEHYDE OXIME107-29-9Acetaldehyde, oximeDTXSID2020004USAF AM-5AI3-52258ME6U10SD7DCHEBI:28465NSC-4974RefChem:915385CHEBI:22307DTXCID901474392
이름 더 보기
203-479-6AldoximeEthylidenehydroxylamineHydroiminoethaneN-ethylidenehydroxylamineAcetaldoxime,syn & anti(1E)-Ethanal oxime #acetoaldoxime

데이터베이스 식별자

CAS
107-29-9
PubChem CID
7863
DTXSID
DTXSID2020004
EC Number
203-479-6

물성

구조 계산 물성

XLogP
-0.1
극성 표면적
32.6 Ų
수소 결합 공여자 수
1
수소 결합 수용자 수
2
회전 가능 결합 수
0
무거운 원자 수
4

실험 및 물리화학적 성질

Chemical Classes · 2건

Nitrogen Compounds -> Oximes

Flammable agents - 3rd degree

SpringerMaterials PropertiesBoiling point
LogP · 2건

log Kow = -0.13

-0.13

Density0.9656 at 20 °C/4 °C
Color/Form · 2건

Needles

Two crystalline modifications, alpha-form and beta-form

Solubility · 3건

Very soluble in water

Very soluble in alcohol, ether

Miscible with ethanol, ether

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H226 (99.5%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P303+P361+P353, P304+P340, P305+P351+P338, P317, P319, P330, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 219 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 5건

Chemical: Acetaldehyde, oxime

Acetaldehyde, oxime is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Acetaldehyde, oxime are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 20-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/5292

Acetaldehyde, oxime: 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.

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.)

DOT LabelFlammable Liquid
Fire Hazards · 2건

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.

Health Hazards · 2건

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

· May cause toxic effects if inhaled or absorbed through skin.

Hazards Summary · 1건

Emergency treatment: Irritants; [HSDB] May form explosive peroxides with air; [CAMEO] Not irritating or sensitizing to guinea pig skin; Expected to induce methemoglobinemia based on studies of related oximes; Likely inhibits acetaldehyde dehydrogenase in the liver; No evidence of mutagenicity; [IUCLID] May form explosive mixtures with air; An irritant; [Alfa Aesar MSDS]

DOT ID and Guide2332 129

안전 및 보호

Fire FightingExcerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:
Accidental Release Measures · 2건

· CALL 911. Then call emergency response telephone number on shipping paper. If shipping paper not available or no answer, refer to appropriate telephone number listed on the inside back cover.

· ELIMINATE all ignition sources (no smoking, flares, sparks or flames) from immediate area.

First Aid · 2건

Excerpt from ERG Guide 129 [Flammable Liquids (Water-Miscible / Noxious)]:

General First Aid:

Exposure Control and Personal Protection· Wear positive pressure self-contained breathing apparatus (SCBA).
Fire Fighting Procedures · 2건

Use water spray to cool unopened containers.

Suitable extinguishing media: For small (incipient) fires, use media such as "alcohol" foam, dry chemical, or carbon dioxide. For large fires, apply water from as far as possible. Use very large quantities (flooding) of water applied as a mist or spray; solid streams of water may be ineffective. Cool all affected containers with flooding quantities of water. Special protective equipment for firefighters Wear self contained breathing apparatus for fire fighting if necessary.

Storage Conditions · 1건

Conditions for safe storage Store in cool place. Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. Recommended storage temperature: 2 - 8 °C

독성 정보

Interactions · 1건

/Acetaldehyde oxime/ probably inhibits acetaldehyde dehydrogenase in the liver. Ethyl alcohol use after excessive exposure to this substance may result in high acetaldehyde concentrations giving rise to headache, red face, nausea, vomiting, sweating and rapid pulse 9the so called antabuse effect).

Ecotoxicity Values · 1건

LC50; Species: Pimephales promelas (Fathead Minnow) age 31 day, length 17.1 mm, weight 0.071 g; Conditions: freshwater, flow through, 24.4 °C, pH 7.4, hardness 45.6 mg/L CaCO3, alkalinity 39.2 mg/L CaCO3, dissolved oxygen 7.2 mg/L; Concentration: 76000 ug/L for 96 hr (95% confidence interval: 68300-84500 ug/L) /95% purity/

Environmental Fate · 3건

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 40(SRC), determined from a structure estimation method(2), indicates that acetaldehyde oxime is expected to have very high mobility in soil(SRC). Volatilization of acetaldehyde oxime from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 5.9X10-6 atm-cu m/mole(SRC), using a fragment constant estimation method(2). Acetaldehyde oxime is expected to volatilize from dry soil surfaces(SRC) based upon an extrapolated vapor pressure of 5 mm Hg at 25 °C(3). A single biological screening study has noted that two microbes isolated from soil are able to grow on acetaldehyde oxime as a sole carbon source(4).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 40(SRC), determined from a structure estimation method(2), indicates that acetaldehyde oxime is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 5.9X10-6 atm-cu m/mole(SRC), developed using a fragment constant estimation method(2). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 117 hours and 38 days, respectively(SRC). According to a classification scheme(4), an estimated BCF of 3(SRC), from its log Kow of -0.13(5) and a regression-derived equation(2), suggests the potential for bioconcentration in aquatic organisms is low. Acetaldehyde oxime does not absorb at wavelengths >290 nm(6) and, therefore, is not expected to be susceptible to direct photolysis by sunlight in water(SRC). Insufficient data are available to predict the importance of hydrolysis in environmental waters(SRC). A single biological screening study has noted that two microbes isolated from soil are able to grow on acetaldehyde oxime as a sole carbon source(7).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), acetaldehyde oxime, which has an extrapolated solid-phase vapor pressure of 5.0 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase acetaldehyde oxime 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 7.6 days(SRC), calculated from its measured rate constant of 2.2X10-12 cu cm/molecule-sec at 25 °C(3). Acetaldehyde oxime does not absorb at wavelengths >290 nm(4) and, therefore, is not expected to be susceptible to direct photolysis by sunlight(SRC).

Adverse EffectsMethemoglobinemia - The presence of increased methemoglobin in the blood; the compound is classified as secondary toxic effect
Ongoing Test Status · 1건

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.[Available from, as of July 17, 2013: http://ntp-apps.niehs.nih.gov/ntp_tox/index.cfm?fuseaction=ntpsearch.searchresults&searchterm=107-29-9]

Soil Adsorption/Mobility · 1건

Using a structure estimation method based on molecular connectivity indices(1), the Koc of acetaldehyde oxime can be estimated to be 40(SRC). According to a classification scheme(2), this estimated Koc value suggests that acetaldehyde oxime is expected to have very high mobility in soil.

화학 및 산업

용도 및 제조

Uses · 2건

Used as an intermediate in chemical synthesis; [HSDB]

It is the intermediate of synthetizing pesticides methom, thiodicarb and alanycarb; it can also be used in organic synthesis.

U.S. Production · 5건

2023: 250,000 - <550,000 lb

Acetaldehyde oxime is listed as a High Production Volume (HPV) chemical (65FR81686). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990 and/or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B; 51FR21438).

Production volumes for non-confidential chemicals reported under the Inventory Update Rule.[Table#4138]

Production volume for non-confidential chemicals reported under the 2006 Inventory Update Rule. Chemical: Acetaldehyde, oxime. Aggregated National Production Volume: 1 to < 10 million pounds.

Non-confidential 2012 Chemical Data Reporting (CDR) information on the production and use of chemicals manufactured or imported into the United States. Chemical: Acetaldehyde, oxime. National Production Volume: 10,566,000 lb/yr.

Consumer UsesSolvent
Industry UsesSolvent
Methods of ManufacturingDonaruma; United States of America patent 2763686 (1956 to du Pont).
General Manufacturing Information · 2건

Pesticide, Fertilizer, and Other Agricultural Chemical Manufacturing

Acetaldehyde, oxime: ACTIVE

관련 반응

62건

연결된 노트

불러오는 중…