트리메틸렌옥사이드

Oxetane

HCID 10423CAS 503-30-0

기본 정보

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

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Other Organic Compounds
SpringerMaterials PropertiesSchoenflies notation
LogPlog Kow= -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

물리화학적 성질

녹는점
-97 °C · -97°C
끓는 점
50 °C · 50 °C(lit.)
밀도
0.893 g/mL · 0.893 g/mL at 25 °C(lit.)
증기압
5.09 psi · 5.09 psi ( 20 °C)
굴절률
20 · n20/D 1.392(lit.)
인화점
19 °F · −19 °F

화학적 성질

CLEAR COLOURLESS LIQUID

안전 및 규제

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

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/

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

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.

공급사50 곳

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
南京楷煜医药科技有限公司025-86160631; 18913801556 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Syntechem Co.,Ltd[email protected]

추가 설명

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

관련 반응

48건

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