3,7-디메틸-1-옥탄올

3,6-Dimethyl-3-octanol

HCID 9027CAS 151-19-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCC(C)CCC(C)(O)CC
InChIKey: NPHCXUPGMINOPP-UHFFFAOYSA-N
분자식: C10H22O
평균 분자량: 158.28 g/mol
단동위원소 질량: 158.16706532

이름 및 식별자

우선 이름: 3,6-Dimethyl-3-octanol
IUPAC: 3,6-dimethyloctan-3-ol
현지명: 3,7-디메틸-1-옥탄올
영어명: 3,7-Dimethyl-1-octanol
분자식: C10H22O
분자량: 158.28

이름 및 동의어

3,6-DIMETHYL-3-OCTANOL151-19-93-Octanol, 3,6-dimethyl-Aprol 100NSC 5613EINECS 205-787-6AI3-23412DTXSID40861834RefChem:91773DTXCID00810702NPHCXUPGMINOPP-UHFFFAOYSA-N3,6-Dimethyloctan-3-ol

이름 더 보기

3,7-디메틸-1-옥탄올ar1aprol100PELARGOLFEMA 2391DIMETHYLOCTANOLTETRAHYDROGERANIOL3,6-DimethyloctanolDIHYDROCITRONENELLOL3,7-DIMETHYL OCTANOL

AR 13,6-Dimethyl-octan-3-olAR-13-Octanol,6-dimethyl-SCHEMBL295787NSC5613NSC-5613AKOS006275341

데이터베이스 식별자

CAS: 151-19-9
PubChem CID: 9027
DTXSID: DTXSID40861834
EC Number: 205-787-6
Nikkaji: J100.870F

물성

구조 계산 물성

XLogP: 3.3
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 5
무거운 원자 수: 11
형식 전하: 0
복잡도: 101

실험 및 물리화학적 성질

SpringerMaterials PropertiesDensity

Flavoring AgentsEU Flavoring substances

물리화학적 성질

녹는점: -67.5 °C · -67.5°C
끓는 점: 98 · 98-99 °C9 mm Hg(lit.)
밀도: 0.828 g/mL · 0.828 g/mL at 20 °C(lit.)
증기 밀도: 5.4 · 5.4 (vs air)
증기압: 0.01 mm · <0.01 mm Hg ( 20 °C)
굴절률: 20 · n20/D 1.436(lit.)
인화점: 203 °F · 203 °F
산도 계수 (pKa): 15.34 · 15.34±0.29(Predicted)
색상: 무색 투명한 액체.
냄새: 100 %에서 · 100.00%에서. 신선한 리나룰 우디 블루베리 스위트 로즈
냄새 유형: 꽃향기
Henry's Law Constant: 4 · 4.0×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
화장품 원료 기능: 향수
LogP: 3.485 · 3.485 (est)
EPA: 3 · 3-Octanol, 3,6-dimethyl- (151-19-9)

안전 및 규제

GHS 분류

GHS Classification · 5건

This chemical does not meet GHS hazard criteria for 8.7% (11 of 127) of reports.

Danger

H315 (91.3%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 127 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 3건

Chemical: 3-Octanol, 3,6-dimethyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

3-Octanol, 3,6-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (91.3%)

안전 데이터

wgk: 1
tsca: TSCA listed
rtecs: RH0900000
독성: Both the acute oral LD50 value in rats and the acute dermal LD50 value in rabbits exceeded 5 g/kg (Moreno, 1973).
risk_code: 36/37/38
hazard_code: Xi
safety_code: 23-26-36
기존화학 물질: KE-11634