기본 정보
- 표준 SMILES
C=CC(OCC)OCC- InChIKey
MCIPQLOKVXSHTD-UHFFFAOYSA-N- 분자식
- C7H14O2
- 평균 분자량
- 130.18 g/mol
- 단동위원소 질량
- 130.09937969
개요
3,3-diethoxypropene appears as a colorless liquid with an agreeable odor. Very volatile. Less dense than water. Vapors heavier than air. Used as a solvent and to make cosmetics.
이름 및 식별자
- 우선 이름
- 3,3-Diethoxy-1-propene
- IUPAC
- 3,3-diethoxyprop-1-ene
- 영어명
- Acrolein diethyl acetal
- 분자식
- C7H14O2
- 분자량
- 130.18
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
3054-95-3- PubChem CID
- 62477
- DTXSID
DTXSID0020024- ChEMBL
CHEMBL3182978- UNII
- 33XN703369
- EC Number
- 221-276-0
- Nikkaji
- J83.950G
물성
구조 계산 물성
- XLogP
- 1.4
- 극성 표면적
- 18.5 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 65.3
실험 및 물리화학적 성질
Chemical Classes
Other Classes -> Acetals
Flammable agents - 3rd degree
Physical Description
3,3-diethoxypropene appears as a colorless liquid with an agreeable odor. Very volatile. Less dense than water. Vapors heavier than air. Used as a solvent and to make cosmetics.
Colorless liquid with a pleasant odor; [CAMEO]
물리화학적 성질
- 녹는점
- 120 · 120-124 °C
- 끓는 점
- 125 °C · 125 °C (lit.)
- 밀도
- 0.854 g/mL · 0.854 g/mL at 25 °C (lit.)
- 굴절률
- 20 · n20/D 1.398(lit.)
- 인화점
- 40 °F · 40 °F
- 저장 조건
- 2 · 2-8°C
- 용해도
- 클로로포름(수용성), 에틸아세테이트(약간 용해됨)
- 물리적 상태
- 액체
- 색상
- 무색의
- 수용성
- 물에 약간 용해됩니다.
- BRN
- 1701567 · 1701567
- 안정성
- 감광성
- InChI
- 1S/C7H14O2/c1-4-7(8-5-2)9-6-3/h4,7H,1,5-6H2,2-3H3
- InChIKey
- MCIPQLOKVXSHTD-UHFFFAOYSA-N
- SMILES
- CCOC(OCC)C=C
- LogP
- 1.56 · 1.560
- NIST
- 1 · 1-Propene, 3,3-diethoxy-(3054-95-3)
- EPA
- 1 · 1-Propene, 3,3-diethoxy- (3054-95-3)
화학적 성질
clear colorless liquid
안전 및 규제
GHS 분류
GHS Classification
Danger
H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]
P210, P233, P240, P241, P242, P243, P264+P265, P280, P303+P361+P353, P305+P351+P338, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 188 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
1-Propene, 3,3-diethoxy-: Does not have an individual approval but may be used under an appropriate group standard
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.)
Fire Hazards
Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
· HIGHLY FLAMMABLE: Will be easily ignited by heat, sparks or flames.
Health Hazards
Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
· Inhalation or contact with material may irritate or burn skin and eyes.
Reactivity Profile
Ethers, such as 3,3-DIETHOXYPROPENE, can act as bases. They form salts with strong acids and addition complexes with Lewis acids. The complex between diethyl ether and boron trifluoride is an example. Ethers may react violently with strong oxidizing agents. In other reactions, which typically involve the breaking of the carbon-oxygen bond, ethers are relatively inert.
DOT Hazard Classification
3,3-Diethoxypropene
UN2374
Class 3 Flammable and combustible liquid (49 eCFR § 173.120)
PG II: the degree of danger presented by the material is medium
Peroxide Forming Chemical
3,3-Diethoxypropene
D*: Other compounds that may form peroxides
Bretherick's
안전 및 보호
Accidental Release Measures
· 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
Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
General First Aid:
Isolation and Evacuation
Excerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
Immediate precautionary measure
안전 데이터
- wgk
- 3
- rtecs
- AS1370000
- ridadr
- UN 2374
- HS 번호
- 29110000
- risk_code
- 11-36
- hazard_code
- F,Xi
- safety_code
- 9-16-26-33-29-7/9
- 포장분류
- II
- 위험 등급
- 3
- F 고인화성물질
- 8-13
- Hazard Classifications
- Eye Irrit. 2Flam. Liq. 2
- 스토리지 클래스
- 3 - Flammable liquids
화학 및 산업
용도 및 제조
응용 분야
용도Acrolein diethyl acetal is a reagent used for the synthesis of a variety of compounds, including cinnamaldehydes.
일반 설명A colorless liquid with an agreeable odor. Very volatile. Flash point 70°F. Less dense than water. Vapors heavier than air. Used as a solvent and to make cosmetics.
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