기본 정보
- CAS
108-82-7- 표준 SMILES
CC(C)CC(O)CC(C)C- InChIKey
HXQPUEQDBSPXTE-UHFFFAOYSA-N- 분자식
- C9H20O
- 평균 분자량
- 144.25 g/mol
- 단동위원소 질량
- 144.15141526
개요
Diisobutylcarbinol appears as a colorless liquid. Flash point 162 °F. Less dense than water and insoluble in water. Vapors heavier than air.
이름 및 식별자
- 우선 이름
- 2,6-Dimethyl-4-heptanol
- IUPAC
- 2,6-dimethylheptan-4-ol
- 현지명
- 디이소부틸카르비놀
- 영어명
- Diisobutylcarbinol
- 분자식
- C9H20O
- 분자량
- 144.25
이름 및 동의어
2,6-Dimethylheptan-4-ol108-82-72,6-Dimethyl-4-heptanolDiisobutylcarbinolDIISOBUTYL CARBINOL4-Heptanol, 2,6-dimethyl-FEMA No. 31404-Hydroxy-2,6-dimethyl heptaneNonyl alcohol, secondaryDTXSID8026802X5ATE41R0FDTXCID006802
이름 더 보기
다이아이소뷰틸카보닐디이소부틸카르비놀다이아이소뷰틸 카보닐FEMA 3140Dimethylheptanolsec-nonylalcohol2,6-dimethylheptan-Diisobutylcarbinol,90%2,6-dimethyl-4-heptano
NSC-62683RefChem:83294203-619-6sec-Nonyl alcohol2,6-Dimethyl heptanol-42,6-Dimethylheptanol-4MFCD000089442, 6-Dimethyl-4-heptanol
데이터베이스 식별자
- CAS
108-82-7- PubChem CID
- 7957
- DTXSID
DTXSID8026802- ChEMBL
CHEMBL3187831- ChEBI
CHEBI:178389- UNII
- X5ATE41R0F
- EC Number
- 203-619-6
- Nikkaji
- J58.121F
물성
구조 계산 물성
- XLogP
- 3
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 66.8
실험 및 물리화학적 성질
SolventsSolvents -> Alcohols (<C12)
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (2,6-Dimethyl-4-heptanol) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
0.812 at 68 °F (USCG, 1999) - Less dense than water; will float
0.809 @ 21 °C/4 °C
DENSITY OF SATURATED AIR: 1.001; PERCENT IN SATURATED AIR: 0.027
0.809-0.815 (20 °C)
Flavoring AgentsEU Flavoring substances
Color/FormCOLORLESS LIQUID
Solubility
INSOL IN WATER; SOLUBLE IN ALCOHOL, ETHER
0.445 mg/mL at 25 °C
insoluble in water; soluble in alcohol and ether
(in ethanol)
Flash Point
165 °F (USCG, 1999)
162 °F OC
Boiling Point
352 °F at 760 mmHg (USCG, 1999)
176-177 °C @ 760 MM HG
174.00 to 178.00 °C. @ 760.00 mm Hg
178 °C
Melting Point
-85 °F (USCG, 1999)
FP: SETS TO GLASS BELOW -65 °C
Vapor Density4.97 (AIR= 1)
물리화학적 성질
- 녹는점
- -65.15 °C · -65.15°C
- 끓는 점
- 178 °C · 178 °C(lit.)
- 밀도
- 0.809 g/mL · 0.809 g/mL at 25 °C(lit.)
- 굴절률
- 20 · n20/D 1.423(lit.)
- FEMA
- 3140 · 3140 | 2,6-DIMETHYL-4-HEPTANOL
- 인화점
- 158 °F · 158 °F
- 산도 계수 (pKa)
- 15.31 · 15.31±0.20(Predicted)
- 물리적 상태
- 투명한 액체
- 색상
- 무색 내지 거의 무색
- 냄새
- 독특한 냄새
- 냄새 유형
- 미묘한
- 수용성
- 불용성
- JECFA Number
- 303 · 303
- Henry's Law Constant
- 1 · 1.0×10-1 mol/(m3Pa) at 25℃, Brockbank (2013)
- 화장품 원료 기능
- 향수
- InChI
- 1S/C9H20O/c1-7(2)5-9(10)6-8(3)4/h7-10H,5-6H2,1-4H3
- InChIKey
- HXQPUEQDBSPXTE-UHFFFAOYSA-N
- SMILES
- CC(C)CC(O)CC(C)C
- LogP
- 3.08 · 3.08
- NIST
- 4 · 4-Heptanol, 2,6-dimethyl-(108-82-7)
- EPA
- 4 · 4-Heptanol, 2,6-dimethyl- (108-82-7)
화학적 성질
clear liquid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 86.4% (1591 of 1841) of all reports.
Warning
H319 (12.5%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P261, P264+P265, P271, P273, P280, P304+P340, P305+P351+P338, P319, P337+P317, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1841 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
유해성 정보
Regulatory Information
Chemical: 4-Heptanol, 2,6-dimethyl-
4-Heptanol, 2,6-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 4-Heptanol, 2,6-dimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
4-Heptanol, 2,6-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 4-Heptanol, 2,6-dimethyl-: Human health tier I assessment
DOT LabelFlammable Liquid Poison
Fire HazardsExcerpt from ERG Guide 131 [Flammable Liquids - Toxic]:
Health HazardsNone expected (USCG, 1999)
Hazards SummaryAn eye irritant; [HSDB] Effects in animal experiments include general anesthesia; Causes changes to liver after administration to rabbits by skin absorption; [RTECS] May cause irritation; [MSDSonline]
Reactive GroupAlcohols and Polyols
Reactivity Profile
DIISOBUTYLCARBINOL is an alcohol. Flammable and/or toxic gases are generated by the combination of alcohols with alkali metals, nitrides, and strong reducing agents. They react with oxoacids and carboxylic acids to form esters plus water. Oxidizing agents convert them to aldehydes or ketones. Alcohols exhibit both weak acid and weak base behavior. They may initiate the polymerization of isocyanates and epoxides.
Air and Water ReactionsInsoluble in water.
Hazard Classes and Categories
Eye Irrit. 2 (12.5%)
Flammable liquids - Category 4
Lower Explosive Limit (LEL)0.8 % (USCG, 1999)
Upper Explosive Limit (UEL)6.1 % (USCG, 1999)
안전 및 보호
Fire FightingExcerpt from ERG Guide 131 [Flammable Liquids - Toxic]:
First AidSKIN AND EYES: Flush with water (USCG, 1999)
Nonfire Spill ResponseExcerpt from ERG Guide 131 [Flammable Liquids - Toxic]:
Isolation and EvacuationExcerpt from ERG Guide 131 [Flammable Liquids - Toxic]:
Personal Protective Equipment (PPE)Air-supplied mask for prolonged exposure; plastic gloves; goggles. (USCG, 1999)
독성 정보
Adverse EffectsNeurotoxin - Acute solvent syndrome
Human Toxicity Excerpts
...VAPOR FORM...CAUSE EYE IRRITATION IN HUMAN BEINGS @ CONCN OF 5 PPM IN AIR.
LOW TOXICITY.
Non-Human Toxicity Excerpts...APPLICATION OF A DROP TO RABBIT EYES, CAUSES ONLY SLIGHT TRANSIENT INJURY, GRADED 2 ON SCALE OF 10 @ 24 HR.../TEST PAYS PARTICULAR ATTENTION TO CORNEA; MOST SEVERE INJURIES RATED 10/.
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- MJ3325000
- ridadr
- NA 1993 / PGIII
- 독성
- mouse,LD50,oral,3530mg/kg (3530mg/kg),Shell Chemical Company. Unpublished Report. Vol. -, Pg. 4, 1961.
- HS 번호
- 2905190098
- risk_code
- 36/37/38
- safety_code
- 26-36/37/39-24/25
- 기존화학 물질
- KE-11432
- 스토리지 클래스
- 10 - Combustible liquids
- 유해 물질 데이터
- 108-82-7(Hazardous Substances Data)
화학 및 산업
약리 정보
Cellular LocationsMembrane
용도 및 제조
Uses
Used as solvent for coating compositions of urea or melamine resins and to make lubricant additives and plasticizers; Also used in surface-active agents, rubber chemicals, flotation agents, antifoam agents, and flavors; [HSDB]
AS SOLVENT FOR COATING COMPOSITIONS OF UREA OR MELAMINE RESINS & FOR PREPN OF LUBRICANT ADDITIVES & PLASTICIZERS
SURFACE-ACTIVE AGENTS; LUBRICANT ADDITIVES, RUBBER CHEMICALS, FLOTATION AGENTS, ANTIFOAM AGENT
FLAVORING INGREDIENT
REACTION MEDIUM FOR HYDROGEN PEROXIDE PRODUCTION; DEFOAMER
U.S. Exports
(1977) No Data
(1979) No Data
U.S. Imports
(1977) No Data
(1979) No Data
U.S. Production
2023: 4,000,000 - <5,500,000 lb
(1977) NOT PRODUCED COMMERCIALLY IN US
(1979) NOT PRODUCED COMMERCIALLY IN US
Consumer UsesNot Known or Reasonably Ascertainable
Industry UsesSolvent
Methods of ManufacturingREDUCTION OF DIISOBUTYL KETONE
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
4-Heptanol, 2,6-dimethyl-: ACTIVE
FEMA NUMBER 3140
REPORTED USES: IN NON-ALCOHOLIC BEVERAGES, ICE CREAMS, ICES, CANDY, GELATINS & PUDDINGS, CHEWING GUM: 20.0 PPM.
응용 분야
출처Reported found in cognac, white wine and red wine.
용도Diisobutylcarbinol is used as a fragrance ingredient.
일반 설명A colorless liquid. Flash point 162°F. Less dense than water and insoluble in water. Vapors heavier than air.
제조 방법
By catalytic hydrogenation of diisobutyl ketone
상·하류 제품 정보
상류 원료
하류 제품
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