오르소노르말발레릭산트리메틸에스테러

Trimethyl orthovalerate

HCID 83755CAS 13820-09-2

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCCCC(OC)(OC)OC
InChIKey: XUXVVQKJULMMKX-UHFFFAOYSA-N
분자식: C8H18O3
평균 분자량: 162.23 g/mol
단동위원소 질량: 162.12559444

이름 및 식별자

우선 이름: Trimethyl orthovalerate
IUPAC: 1,1,1-trimethoxypentane
현지명: 오르소노르말발레릭산트리메틸에스테러
영어명: 1,1,1-Trimethoxypentane
분자식: C8H18O3
분자량: 162.23

이름 및 동의어

Trimethyl orthovalerate1,1,1-TrimethoxypentanePentane, 1,1,1-trimethoxy-methyl orthovalerateOrthovaleric acid, trimethyl esterUNII-W0X9MOM6VZW0X9MOM6VZortho-n-Valeric acid trimethyl esterEINECS 237-496-5DTXSID4065654TRIMETHYL ORTHOVALERATE [MI]RefChem:191755

이름 더 보기

오르소노르말발레릭산트리메틸에스테러트라이메틸 오쏘발레레이트trimethyl-valerateTRIMETHYL-2-VALERATE1,1,1-TrimethoxypentTriMethyl orthovalerattrimethyl protoglutate1,1,1-trimethoxy-pentan1,1,1-TRIMETHOXY-N-PENTANE

DTXCID0034481XUXVVQKJULMMKX-UHFFFAOYSA-N13820-09-2MFCD00008481TrimethylorthovalerateOrthovaleric Acid Trimethyl Ester1,1,1-Trimethoxypentane; Orthovaleric Acid Trimethyl Ester; Trimethyl Orthopentanoate1,1,1-trimethoxy-pentane

데이터베이스 식별자

CAS: 13820-09-2
PubChem CID: 83755
DTXSID: DTXSID4065654
UNII: W0X9MOM6VZ
EC Number: 237-496-5
Nikkaji: J101.448J

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 27.7 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 6
무거운 원자 수: 11
형식 전하: 0
복잡도: 81.1

물리화학적 성질

끓는 점: 164 · 164-166 °C (lit.)
밀도: 0.941 g/mL · 0.941 g/mL at 25 °C (lit.)
굴절률: 1.408 · 1.408-1.41
인화점: 41 °C · 41 °C
저장 조건: Flammables area
용해도: 클로로포름(약간 용해됨), DMSO, 메탄올(약간 용해됨)
물리적 상태: 투명한 액체
색상: 무색 내지 거의 무색
Merck: 14 · 14,9717
BRN: 1739200 · 1739200
안정성: Unstable in acidic solution, Unstable In Acidic Solution
InChI: 1S/C8H18O3/c1-5-6-7-8(9-2,10-3)11-4/h5-7H2,1-4H3
InChIKey: XUXVVQKJULMMKX-UHFFFAOYSA-N
SMILES: CCCCC(OC)(OC)OC
NIST: 1 · Pentane, 1,1,1-trimethoxy-(13820-09-2)
EPA: 1 · Pentane, 1,1,1-trimethoxy- (13820-09-2)

화학적 성질

CLEAR COLORLESS LIQUID

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, 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 55 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: 1993
HS 번호: 29159000
risk_code: 36/37/38-10-36/38
hazard_code: Xi,F
safety_code: 37/39-26-16-36
포장분류: III
위험 등급: 3
기존화학 물질: KE-34371
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

용도 및 제조

General Manufacturing InformationPentane, 1,1,1-trimethoxy-: INACTIVE

응용 분야

용도Trimethyl orthovalerate is used in the synthesis of 1,2,4-triazolo[1,5-c]pyrimidine derivatives as human adenosine A3 receptor ligands. It can also be used as a precursor to prepare N-sulfonyl and N-sulfinyl imines and imidates.

일반 설명Kinetics of unimolecular gas-phase elimination of trimethyl orthovalerate has been investigated.