2,2-Dimethylpent-4-enal

HCID 79636

노트 반응

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기본 정보

CAS: 5497-67-6
표준 SMILES: C=CCC(C)(C)C=O
InChIKey: DXSDIWHOOOBQTJ-UHFFFAOYSA-N
분자식: C7H12O
평균 분자량: 112.17 g/mol
단동위원소 질량: 112.088815

이름 및 식별자

우선 이름: 2,2-Dimethylpent-4-enal
IUPAC: 2,2-dimethylpent-4-enal
영어명: 2,2-Dimethyl-4-pentenal
분자식: C7H12O
분자량: 112.17

이름 및 동의어

2,2-Dimethyl-4-pentenal2,2-Dimethylpent-4-enal4-Pentenal, 2,2-dimethyl-AI3-28334EINECS 226-834-7DTXSID30203502NSC 146762,2Dimethylpent4enal4Pentenal, 2,2dimethylRefChem:441441DTXCID90125993226-834-7

이름 더 보기

2，2-Dimethyl-4-penteneal2,2-DIMETHYL-4-PENTENAL, TECH., 90%2,2-Dimethyl-4-pentenal,97%,stabilized2,2-Dimethyl-4-pentenal, stabilized, 97%2,2-DiMethyl-4-pentenal, stabilized, 97% 5ML2,2-Dimethyl-4-pentenal technical grade, 90%, contains 1000 ppm hydroquinone as stabilizer

5497-67-6MFCD000106992,2-dimethyl-pent-4-enalNSC-146762,2-dimethyl-4-pentenaldehydeNSC146762,2-dimethyl4-pentenal4-Pentenal,2-dimethyl-

데이터베이스 식별자

CAS: 5497-67-6
PubChem CID: 79636
DTXSID: DTXSID30203502
UNII: 377AT76G2F
EC Number: 226-834-7
Nikkaji: J129.681G

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 3
무거운 원자 수: 8
형식 전하: 0
복잡도: 92.6

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Aldehydes

Physical DescriptionColorless liquid; [Acros Organics MSDS]

물리화학적 성질

녹는점: -53.35 °C · -53.35°C (estimate)
끓는 점: 124 · 124-125 °C (lit.)
밀도: 0.825 g/mL · 0.825 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.4203(lit.)
인화점: 65 °F · 65 °F
저장 조건: 2 · 2-8°C
물리적 상태: 액체
색상: 무색투명~연황색
InChI: InChI=1S/C7H12O/c1-4-5-7(2,3)6-8/h4,6H,1,5H2,2-3H3
InChIKey: DXSDIWHOOOBQTJ-UHFFFAOYSA-N
SMILES: C(=O)C(C)(C)CC=C
NIST: 4 · 4-Pentenal, 2,2-dimethyl-(5497-67-6)

화학적 성질

clear colorless to light yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

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

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazards SummaryStabilized with 0.1% hydroquinone (CAS# 123-31-9); An irritant; [Acros Organics MSDS]

Hazard Classes and CategoriesFlam. Liq. 2 (100%)

안전 데이터

wgk: -
ridadr: UN 1989 3/PG 3
HS 번호: 29121990
risk_code: 11-36/37/38-22
hazard_code: F,Xi,Xn
safety_code: 16-26-33-36
포장분류: II
위험 등급: 3.1
Hazard Classifications: Acute Tox. 4 OralAquatic Chronic 3Eye Irrit. 2Flam. Liq. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야 · 1건

용도2,2-Dimethyl-4-pentenal has been used:as electrophile in the synthesis of rearranged bicyclo[6.3.0]undecane isoprenoid skeleton of cyclooctenoid sesquiterpene dactylol and 3a-epi-dactylolin the preparation of imine ligand via condensation with primary amine