2,4,4-Trimethylpentan-1-ol

HCID 85984CAS 16325-63-6

기본 정보

표준 SMILES: CC(CO)CC(C)(C)C
InChIKey: ZNRVRWHPZZOTIE-UHFFFAOYSA-N
분자식: C8H18O
평균 분자량: 130.23 g/mol
단동위원소 질량: 130.13576519

이름 및 식별자

우선 이름: 2,4,4-Trimethylpentan-1-ol
IUPAC: 2,4,4-trimethylpentan-1-ol
영어명: 2,4,4-Trimethyl-1-pentanol
분자식: C8H18O
분자량: 130.23

이름 및 동의어

2,4,4-Trimethylpentan-1-ol2,4,4-Trimethyl-1-pentanol16325-63-61-Pentanol, 2,4,4-trimethyl-EINECS 240-403-0ZNRVRWHPZZOTIE-UHFFFAOYSA-DTXSID301311590NSC 24283RefChem:442710DTXCID101020983240-403-0InChI=1/C8H18O/c1-7(6-9)5-8(2,3)4/h7,9H,5-6H2,1-4H3

이름 더 보기

2,4,4-Trimethyl-1-pentanol,98%2,4,4-TRIMETHYL-1-PENTANOL 98%(2R)-2,4,4-TRIMETHYLPENTAN-1-OL

MFCD00004741NSC 24283;NSC242831-Pentanol,4,4-trimethyl-SCHEMBL195060SCHEMBL195061SCHEMBL5032447SCHEMBL9638987

데이터베이스 식별자

CAS: 16325-63-6
PubChem CID: 85984
DTXSID: DTXSID301311590
EC Number: 240-403-0
Nikkaji: J236.211B

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 3
무거운 원자 수: 9
형식 전하: 0
복잡도: 71

물리화학적 성질

녹는점: -61.15 °C · -61.15°C (estimate)
끓는 점: 168 · 168-169 °C740 mm Hg(lit.)
밀도: 0.818 g/mL · 0.818 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.427(lit.)
인화점: 140 °F · 140 °F
산도 계수 (pKa): 15.03 · 15.03±0.10(Predicted)
물리적 상태: liquid
Henry's Law Constant: 5.2 · 5.2×10-2 mol/(m3Pa) at 25℃, Gharagheizi et al. (2012)
InChI: 1S/C8H18O/c1-7(6-9)5-8(2,3)4/h7,9H,5-6H2,1-4H3
InChIKey: ZNRVRWHPZZOTIE-UHFFFAOYSA-N
SMILES: CC(CO)CC(C)(C)C
LogP: 2.45 · 2.450 (est)

화학적 성질

clear colorless liquid

안전 및 규제

GHS 분류

GHS Classification · 6건

This chemical does not meet GHS hazard criteria for 7% (3 of 43) of reports.

Warning

H226 (93%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 3 of 43 reports by companies.；There is 1 notification provided by 40 of 43 reports by companies with hazard statement code(s).；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.

유해성 정보

Regulatory Information1-Pentanol, 2,4,4-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (93%)

규제 정보

Regulatory Information1-Pentanol, 2,4,4-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard

안전 데이터

wgk: 3
ridadr: UN 1987 3/PG 3
HS 번호: 29051900
safety_code: 24/25
포장분류: III
위험 등급: 3.2
Hazard Classifications: Flam. Liq. 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야

일반 설명2,4,4-Trimethyl-1-pentanol is the principal metabolite of 2,2,4-trimethylpentane. Phase equilibria of 2,4,4-trimethyl-1-pentanol in supercritical carbon dioxide has been investigated.

상·하류 제품 정보

하류 제품

2.2.4-Trimethyl-1-pentanol

공급사19 곳

湖北万得化工有限公司15377098680 15377098680 · [email protected]

杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]

陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]

上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]

安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]

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