3-Hexanol (HCID 12178)

이름 및 식별자

우선 이름: 3-Hexanol
IUPAC: hexan-3-ol
현지명: 3-헥사놀
영어명: 3-Hexanol
분자식: C6H14O
분자량: 102.17

이름 및 동의어

3-HEXANOLHexan-3-ol623-37-0Ethyl propyl carbinolEthylpropylcarbinol3-Hexanol (natural)FEMA No. 3351EINECS 210-790-0UNII-I1ZTO95J84NSC 60708Hexanol-(3)I1ZTO95J84

이름 더 보기

3-헥사놀3-헥산올METHYL N-BUTYL KETONEEthyln-propylcarbinol,mixedisomersMNBKn-Hexanol-3CIS3HEXANOL3-Hexanol>n-hexan-3-ol

FEMA 3351DL-3-HEXANOLNSC-607083-HEXANOL [FHFI]C2H5CH(OH)C3H7CHEBI:88653DTXSID708623143Hexyl alcohol

데이터베이스 식별자

CAS: 623-37-0
PubChem CID: 12178
DTXSID: DTXSID70862314
ChEMBL: CHEMBL46678
ChEBI: CHEBI:88653
UNII: I1ZTO95J84
EC Number: 210-790-0
Nikkaji: J94.874H

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 20.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 3
무거운 원자 수: 7
형식 전하: 0
복잡도: 35

물리화학적 성질

녹는점: 57 °C · −57 °C(lit.)
끓는 점: 134 · 134-135 °C (lit.)
밀도: 0.82 g/mL · 0.820 g/mL at 20 °C 0.819 g/mL at 25 °C (lit.)
증기압: 10 mm · 10 mm Hg ( 39 °C)
굴절률: 20 · n20/D 1.401(lit.)
FEMA: 3351 · 3351 | 3-HEXANOL
인화점: 95 °F · 95 °F
저장 조건: Flammables area
용해도: 알코올에 용해됩니다.
산도 계수 (pKa): 15.31 · 15.31±0.20(Predicted)
물리적 상태: 투명한 액체
색상: 무색 내지 거의 무색
냄새: 특성; 아세톤과 비슷한 강하고 불쾌한 냄새.
냄새 유형: 알코올 중독자
생물학적 소스: synthetic
수용성: 15.84 g/L · 15.84g/L(25℃)
비열: 2.8 J/ · Cp(liquid): 2.8 J/(g·K), at 25℃
JECFA Number: 282 · 282
BRN: 1718964 · 1718964
Henry's Law Constant: 3.7 · 3.7×10-1 mol/(m3Pa) at 25℃, Brockbank (2013)
InChI: 1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3
InChIKey: ZOCHHNOQQHDWHG-UHFFFAOYSA-N
SMILES: CCCC(O)CC
LogP: 1.7 · 1.70
EPA: 3 · 3-Hexanol (623-37-0)

화학적 성질

3-Hexanol has an alcoholic, ethereal, medicinal odor.

안전 및 규제

안전 데이터

wgk: 1
tsca: TSCA listed
rtecs: MP1400000
ridadr: UN 1224 3/PG 3
독성: A colorless liquid used as a solvent, in paints and in the printing industry. It enters the body primarily by inhalation or skin absorption. MBK causes irritation of the skin and mucous membranes and, on continued exposure, peripheral axonopathy; the latter is due to its metabolic conversion to 2,5-hexanedione. It is known to potentiate the hepatotoxicity of haloalkanes.
HS 번호: 29051990
risk_code: 10-48/23-62-67
hazard_code: T
safety_code: 36/37-45-24/25
포장분류: III
위험 등급: 3
기존화학 물질: KE-19814
Hazard Classifications: Flam. Liq. 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

응용 분야 · 4건

개요3-Hexanol is alcoholic, ethereal, medicinal. May be synthesized by hydroboration of ds-3-hexene; from 3-hexyne; from l-(and 2-) hexenes.

출처Reported found in lavender and sweet grass oil, as a volatile flavor components in pineapple and in the odorous portion of Vaccinium macrocarpon. Also reported found in apricot, banana, cranberry, lingonberry, black currants, melon, papaya, Parmesan cheese, cooked chicken, cognac, cocoa, soybeans, beans, mushrooms, mango and lemon balm.

용도It finds it application as a flavoring agent or adjuvant.

일반 설명3-Hexanol is an aliphatic alcohol that is reported to occur in freesia oil, pandan leaves and in tomato and dried products.