3-tert-부틸톨루엔

3-tert-Butyltoluene

HCID 33711CAS 1075-38-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: Cc1cccc(C(C)(C)C)c1
InChIKey: JTIAYWZZZOZUTK-UHFFFAOYSA-N
분자식: C11H16
평균 분자량: 148.24 g/mol
단동위원소 질량: 148.12520051

이름 및 식별자

우선 이름: 3-tert-Butyltoluene
IUPAC: 1-tert-butyl-3-methylbenzene
현지명: 3-tert-부틸톨루엔
영어명: 3-TERT-BUTYLTOLUENE
분자식: C11H16
분자량: 148.24

이름 및 동의어

3-tert-ButyltolueneRefChem:505413677-961-31075-38-31-tert-Butyl-3-methylbenzene1-(tert-Butyl)-3-methylbenzeneToluene, m-tert-butyl-MFCD00059210Benzene, 1-(1,1-dimethylethyl)-3-methyl-m-tert-Butyltoluene1-Methyl-3-tert-butylbenzenebutyltoluol

이름 더 보기

3-tert-부틸톨루엔m-t-butyltoluenetoluene,m-tert-butyl-3-tert-Butyltoluene >1-METHYL-3-t-BUTYLBENZENE

NSC237003-(tert-Butyl)tolueneSCHEMBL348758SCHEMBL349313SCHEMBL887637SCHEMBL9333751-methyl-3-tert-butyl-benzene1-tert-butyl-3-methyl-benzene

데이터베이스 식별자

CAS: 1075-38-3
PubChem CID: 33711
DTXSID: DTXSID10148068
EC Number: 677-961-3
Nikkaji: J54.459K

물성

구조 계산 물성

XLogP: 4.5
극성 표면적: 0 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 0
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 118

실험 및 물리화학적 성질

Kovats Retention Index · 3건

1072；1067；1068；1072；1067.5；1067

1053.6；1056.1；1051.12；1062.3；1083；1052

1322；1330；1332；1343；1353；1361；1296

물리화학적 성질

녹는점: -41 °C · -41 °C
끓는 점: 189 °C · 189 °C
밀도: 0.87 · 0.87
굴절률: 1.494 · 1.4940-1.4960
물리적 상태: 투명한 액체
색상: 무색 내지 거의 무색
Henry's Law Constant: 8.2 · 8.2×10-4 mol/(m3Pa) at 25℃, Yaws (2003)

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H226 (20%): Flammable liquid and vapor [Warning Flammable liquids]；H301 (20%): Toxic if swallowed [Danger Acute toxicity, oral]；H302 (80%): Harmful if swallowed [Warning Acute toxicity, oral]；H311 (20%): Toxic in contact with skin [Danger Acute toxicity, dermal]；H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H331 (100%): Toxic if inhaled [Danger Acute toxicity, inhalation]；H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H411 (80%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P210, P233, P240, P241, P242, P243, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P316, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P316, P319, P321, P330, P337+P317, P361+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.