홈MCP워크벤치Skills
홈워크벤치알림마이페이지
llms.txt · MCP 가이드개인정보처리방침 · 이용약관 · 지원v1.8.0
  1. 홈
  2. /화합물

트리메틸렌옥사이드

Oxetane

HCID 10423
새 노트새 반응견적 요청하기
인쇄 미리보기
기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
부분 구조 검색유사 구조 찾기

기본 정보

CAS
503-30-0
표준 SMILES
C1COC1
InChIKey
AHHWIHXENZJRFG-UHFFFAOYSA-N
분자식
C3H6O
평균 분자량
58.08 g/mol
단동위원소 질량
58.04186481

개요

1,3-propylene oxide is a clear, colorless liquid with an agreeable aromatic odor. (NTP, 1992)

이름 및 식별자

우선 이름
Oxetane
IUPAC
oxetane
현지명
트리메틸렌옥사이드
영어명
Trimethylene oxide
분자식
C3H6O
분자량
58.08

이름 및 동의어

OxetaneTrimethylene oxide503-30-01,3-Propylene oxideOxacyclobutane1,3-EPOXYPROPANECyclooxabutaneTrimethylenoxidOxetan1,3-Trimethylene oxidePropane, 1,3-epoxy-alpha,gamma-Propane oxide
이름 더 보기
1,3-에폭시프로페인트리메틸렌옥사이드OXECTANE1,3-EPOXYPROPAN
DTXSID8025969I279Q16FU6NSC-30086DTXCID705969CHEBI:30965RefChem:168900207-964-3Trimethylenoxid [German]

데이터베이스 식별자

CAS
503-30-0
PubChem CID
10423
DTXSID
DTXSID8025969
ChEMBL
CHEMBL1538076
ChEBI
CHEBI:30965
UNII
I279Q16FU6
EC Number
207-964-3
Nikkaji
J6.210C

물성

구조 계산 물성

XLogP
-0.1
극성 표면적
9.2 Ų
수소 결합 공여자 수
0
수소 결합 수용자 수
1
회전 가능 결합 수
0
무거운 원자 수
4
형식 전하
0
복잡도
17.2

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Other Organic Compounds
SpringerMaterials PropertiesSchoenflies notation
LogP · 2건

log Kow= -0.14

-0.14

OdorAgreeable aromatic odor
Density · 2건

0.893 at 77 °F (NTP, 1992) - Less dense than water; will float

0.8930 @ 25 °C/4 °C

Color/FormOil
Solubility · 3건

10 to 50 mg/mL at 68 °F (NTP, 1992)

SOL IN ALL PROPORTIONS OF WATER, ALCOHOL; SOL IN ETHER; VERY SOL IN ACETONE, ORGANIC SOLVENTS

In water, miscible.

Flash Point · 2건

-19 °F (NTP, 1992)

-28 °C

Boiling Point · 2건

122 °F at 760 mmHg (NTP, 1992)

48 °C @ 750 mm Hg

DecompositionWhen heated to decomposition it emits acrid smoke and irritating fumes.

안전 및 규제

안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.

GHS 분류

GHS Classification · 6건

Danger

H225: Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P317, P321, P330, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P317, P321, P330, P362+P364, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

유해성 정보

Regulatory Information1,3-Trimethylene oxide: HSNO Approval: HSR004981 Approved with controls
DOT LabelFlammable Liquid
Fire HazardsThis chemical is flammable. (NTP, 1992)
Health HazardsSYMPTOMS: Exposure to this compound may cause irritation.
Hazards SummaryA tumorigen and a mutagen; [RTECS] May cause irritation; Harmful by inhalation, ingestion, and skin absorption; [CAMEO] An irritant; [MSDSonline]
Reactive GroupEpoxides
Reactivity AlertsHighly Flammable
Reactivity Profile · 1건

1,3-PROPYLENE OXIDE reacts with Grignard reagents and organolithium compounds. It is also incompatible with oxidizing agents and strong acids. (NTP, 1992). An explosion occurred when propylene oxide was added to epoxy resin. Polymerization was catalyzed by amine accelerator in the resin [Bretherick 1995]. Propylene oxide and sodium hydroxide base-catalyzed the polymerization of the former, causing ignition and explosion of a drum of the crude product. [Combust Sci. Technol., 1983].

화학 및 산업

용도 및 제조

Uses · 4건

Used as a chemical intermediate for epoxy resins and 3-substituted propanols; [HSDB]

CHEM INT, EG, FOR EPOXY RESINS & 3-SUBSTITUTED PROPANOLS

Photoreactions leading to carefully selected oxetanes are impressive tools in the construction of complex molecules ... such as drugs, crop protection agents, and fragrants. /Oxetanes/

/Chemical intermediate/

Methods of Manufacturing · 2건

Prepd by dropwise addition of 3-chloropropyl acetate to hot potassium hydroxide soln: Noller, Org Syn 29, 92 (1949); modified procedure: Searles, J Am Chem Soc, 73, 124 (1951).

REACTION OF 3-BROMOPROPANOL WITH POTASSIUM HYDROXIDE

General Manufacturing InformationOxetane: ACTIVE

응용 분야

용도Trimethylene oxide useful for the synthesis of 3-substituted propanols by reaction with Grignards or organolithiums in the presence of CuBr.

일반 설명Clear, colorless liquid with an agreeable aromatic odor.

제조 방법

3-브로모프로판올과 수산화 칼륨을 반응시켜 제조됨

상·하류 제품 정보

상류 원료

Tri-n-butyltin bromide2H-옥세테3-클로로-1-프로판올에틸1-아세틸시클로부탄-1-카르복실레이트1,3-디브로모프로판

관련 반응

48건
반응 기록 만들기
HRID 5213 반응식
HRID 5213반응물로uspto-grants-1993_09
HRID 5216 반응식
HRID 5216반응물로uspto-grants-1993_09
HRID 135345 반응식
HRID 135345반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 143356 반응식
HRID 143356반응물로Training data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 263167 반응식
HRID 263167반응물로uspto-grants-1979_05
HRID 263176 반응식
HRID 263176반응물로uspto-grants-1979_05
HRID 287428 반응식
HRID 287428반응물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)
HRID 287859 반응식
HRID 287859반응물로Training data from https://doi.org/10.1039/C8SC04228D (8/10)
1 / 6 페이지

화합물 노트

불러오는 중…

이 페이지에서기본 정보개요이름 및 식별자물성안전 및 규제화학 및 산업관련 반응화합물 노트
더보기
새 노트새 반응견적 요청하기
Vapor Pressure · 2건

324.0 [mmHg]

324 mm Hg @ 25 °C

Refractive IndexIndex of refraction: 1.3895 @ 25 °C/D

물리화학적 성질

녹는점
97 °C · −97 °C (−143 °F; 176 K)
끓는 점
49 to · 49 to 50 °C (120 to 122 °F; 322 to 323 K)
밀도
0.893 g/cm3 · 0.8930 g/cm3
증기압
5.09 psi · 5.09 psi ( 20 °C)
굴절률
1.3895 at · 1.3895 at 25 °C
인화점
28.3 °C; · −28.3 °C; −19.0 °F; 244.8 K (NTP, 1992)
저장 조건
2 · 2-8°C
용해도
1000 g/L · 1000g/L
물리적 상태
clear liquid
색상
Colorless to Almost colorless
냄새
기분 좋은 냄새
폭발한계
2.4 % · 2.4%(V)
수용성
물에 용해됩니다.
Merck
14 · 14,9715
BRN
102382 · 102382
Henry's Law Constant
4 · 4.0×10-1 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
InChI
1S/C3H6O/c1-2-4-3-1/h1-3H2
InChIKey
AHHWIHXENZJRFG-UHFFFAOYSA-N
SMILES
C1COC1
EPA
Oxetane (503-30-0)

화학적 성질

CLEAR COLOURLESS LIQUID

Air and Water ReactionsHighly flammable. Water soluble.
Hazard Classes and Categories · 3건

Flam. Liq. 2 (100%)

Flammable liquid - category 2

Flam. Liq. 2

Hazardous Reactivities and IncompatibilitiesStrained ring oxygen heterocycles such as epoxides and exetanes react with the oxide in dichloromethane at sub-ambient temperatures to form high yields of the powerfully explosive glycol dinitrate esters.

안전 및 보호

Fire FightingFires involving this material should be controlled with a dry chemical carbon dioxide or Halon extinguisher. (NTP, 1992)
First Aid · 1건

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.

Nonfire Spill Response · 1건

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. Seal the absorbent paper, as well as any of your clothing which may be contaminated, in a vapor-tight plastic bag for eventual disposal. Wash any surfaces you may have contaminated 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.

Disposal Methods · 1건

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.

Isolation and EvacuationExcerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible); polymerization hazard]:
Personal Protective Equipment (PPE) · 1건

RECOMMENDED RESPIRATOR: When working with this chemical, wear a NIOSH-approved full face chemical cartridge respirator equipped with the appropriate organic vapor cartridges. If that is not available, a half face respirator similarly equipped plus airtight goggles can be substituted. However, please note that half face respirators provide a substantially lower level of protection than do full face respirators. (NTP, 1992)

독성 정보

Environmental Fate · 3건

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 20(SRC), determined from a measured log Kow of -0.14(2) and a regression-derived equation(3), indicates that 1,3-epoxypropane is expected to have very high mobility in soil(SRC). Volatilization of 1,3-epoxypropane from moist soil surfaces may be an important fate process(SRC) given an estimated Henry's Law constant of 2.5X10-5 atm-cu m/mole(SRC), calculated from its vapor pressure of 324 mm Hg(4) and water solubility of 1,000,000 mg/l(5). The potential for volatilization of 1,3-epoxypropane from dry soil surfaces may exist(SRC) based upon its vapor pressure(4).

AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 20(SRC), determined from a measured log Kow of -0.14(2) and a regression-derived equation(3), indicates that 1,3-epoxypropane is not expected to adsorb to suspended solids and sediment(SRC). Volatilization of 1,3-epoxypropane from water surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 2.5X10-5 atm-cu m/mole(SRC), calculated from its vapor pressure of 324 mm Hg(4) and water solubility of 1,000,000 mg/l(5). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 29 and 269 hours, respectively(SRC). According to a classification scheme(6), an estimated BCF of 0.5(SRC), calculated from a log Kow of -0.14(2) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is low.

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1,3-epoxypropane, which has a vapor pressure of 3.24X10+002 mm Hg at 25 °C(2), is expected to exist solely in the vapor-phase. Vapor-phase 1,3-epoxypropane 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 1.6 days(SRC), calculated from its rate constant of 1.03X10-11 cu cm/molecule-sec at 25 °C(3).

Soil Adsorption/Mobility · 1건

The Koc of 1,3-epoxypropane is estimated as 20(SRC), using a log Kow of -0.14(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 1,3-epoxypropane is expected to have very high mobility in soil.

Artificial Pollution Sources1,3-Epoxypropane's production and use as a chemical intermediate(1) may result in its release to the environment through various waste streams(SRC).
Environmental Bioconcentration · 1건

An estimated BCF of 0.5 was calculated for 1,3-epoxypropane(SRC), using a log Kow of -0.14(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).

Volatilization from Water/Soil · 1건

The Henry's Law constant for 1,3-epoxypropane is estimated as 2.5X10-5 atm-cu m/mole(SRC) based upon its vapor pressure, 324 mm Hg(1), and water solubility, 1,000,000 mg/l(2). This Henry's Law constant indicates that 1,3-epoxypropane is expected to volatilize from water surfaces(3). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(3) is estimated as 29 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(3) is estimated as 269 hours(SRC). 1,3-Epoxypropane's estimated Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). The potential for volatilization of 1,3-epoxypropane from dry soil surfaces may exist(SRC) based upon its vapor pressure(1).

Non-Human Toxicity ExcerptsBD STRAIN RATS GIVEN SC 40 MG/KG/WEEK, FOR DURATION OF 550 DAYS 6/14 DEVELOPED LOCAL SARCOMAS. DOSAGE OF 80 MG/KG/WEEK DURATION OF 550 DAYS 5/6 DEVELOPED LOCAL SARCOMAS AND 1/6 VAGINAL CARCINOMA. /FROM TABLE/
Environmental Abiotic Degradation · 1건

The rate constant for the vapor-phase reaction of 1,3-epoxypropane with photochemically-produced hydroxyl radicals is 1.3X10-11 cu cm/molecule-sec at 25 °C(1). This corresponds to an atmospheric half-life of about 1.6 days at an atmospheric concentration of 5X10+5 hydroxyl radicals per cu cm(1). 1,3-Epoxypropane may undergo hydrolysis in the environment because it contains hydrolyzable functional groups(2) but is not expected to directly photolyze due to a lack of absorption in the environmental UV spectrum (>290 nm)(2).

Probable Routes of Human ExposureOccupational exposure to 1,3-epoxypropane may occur through inhalation and dermal contact with this compound at workplaces where 1,3-epoxypropane is produced or used. (SRC)
Environmental Fate/Exposure Summary · 1건

1,3-Epoxypropane's production and use as a chemical intermediate may result in its release to the environment through various waste streams. If released to air, a vapor pressure of 324 mm Hg at 25 °C indicates 1,3-epoxypropane will exist solely as a vapor in the ambient atmosphere. Vapor-phase 1,3-epoxypropane will be degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals; the half-life for this reaction in air is estimated to be 1.6 days. If released to soil, 1,3-epoxypropane is expected to have very high mobility based upon an estimated Koc of 20. Volatilization from moist soil surfaces may be an important fate process based upon an estimated Henry's Law constant of 2.5X10-5 atm-cu m/mole. 1,3-Epoxypropane may volatilize from dry soil surfaces based upon its vapor pressure. If released into water, 1,3-epoxypropane is not expected to adsorb to suspended solids and sediment based upon its estimated Koc. Volatilization from water surfaces may be an important fate process based upon this compound's estimated Henry's Law constant. Estimated volatilization half-lives for a model river and model lake are 29 and 269 hours, respectively. An estimated BCF of 0.5 suggests the potential for bioconcentration in aquatic organisms is low. Hydrolysis may be an important environmental fate process since this compound contains hydrolyzable functional groups, however information regarding the kinetics of this reaction are not available. Occupational exposure to 1,3-epoxypropane may occur through inhalation and dermal contact with this compound at workplaces where 1,3-epoxypropane is produced or used. (SRC)

Non-Human Toxicity ValuesLD50 Rat subcutaneous 500 mg/kg

안전 데이터

wgk
1
tsca
TSCA listed
rtecs
RQ6825000
ridadr
UN 1993 3/PG 2
독성
mmo-sat 3333 mg/plate EMMUEG 11(Suppl 12),1,88
HS 번호
29329990
risk_code
11-20/21/22
hazard_code
F,Xn
safety_code
9-16-26-29
포장분류
II
위험 등급
3
F 고인화성물질
3-10-23
Hazard Classifications
Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralFlam. Liq. 2
스토리지 클래스
3 - Flammable liquids
유해 물질 데이터
503-30-0(Hazardous Substances Data)
디메틸1,1-사이클로부탄디카르복실레이트
Diethyl 1,1-cyclobutanedicarboxylate
3-에톡시프로판올
(3-클로로프로폭시)트리메틸실란
1,3-프로판디올

하류 제품

poly [3, 3-di(chloromethyl) oxaheterocyclobutane] plastics thermoelectric filmPentanoic acid, 5-hydroxy-, 1,1-dimethylethyl ester3,3-디메틸옥세탄1-요오도-3-[(tert-부틸디메틸실릴)옥시]프로판2-메톡시부탄

추가 설명

정의ChEBI: A saturated organic heteromonocyclic parent that is a four-membered ring comprising of three carbon atoms and an oxygen atom.