기본 정보
- 표준 SMILES
CC(C)CCCCCCCO- InChIKey
PLLBRTOLHQQAQQ-UHFFFAOYSA-N- 분자식
- C10H22O
- 평균 분자량
- 158.28 g/mol
- 단동위원소 질량
- 158.16706532
개요
Isodecyl alcohol is a colorless liquid with a mild alcohol odor. Floats on water. (USCG, 1999)
이름 및 식별자
- 우선 이름
- Isodecanol
- IUPAC
- 8-methylnonan-1-ol
- 현지명
- 아이소데칸올
- 영어명
- Isodecanol
- 분자식
- C10H22O
- 분자량
- 158.28
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
25339-17-7、55505-26-5、68551-08-6- PubChem CID
- 32898
- DTXSID
DTXSID3058660- UNII
- 3160X491M7
- EC Number
- 246-869-1
- Nikkaji
- J71.269H
물성
구조 계산 물성
- XLogP
- 3.8
- 극성 표면적
- 20.2 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 7
- 무거운 원자 수
- 11
- 형식 전하
- 0
- 복잡도
- 69.3
실험 및 물리화학적 성질
Density
0.841 at 68 °F (USCG, 1999) - Less dense than water; will float
0.8395
Relative density (water = 1): 0.84
Solubility
Insoluble in water
Solubility in water, g/100ml: 2.5
Flash Point
220 °F (USCG, 1999)
220 °F
104 °C o.c.
Boiling Point
428 °F at 760 mmHg (USCG, 1999)
220 °C
220 °C
Melting Point
less than 140 °F (USCG, 1999)
FP: LESS THAN 140 °F= LESS THAN 60 °C= LESS THAN 333 DEG K
7 °C
Vapor Density
5.5 (AIR= 1)
Relative vapor density (air = 1): 5.5
물리화학적 성질
- 녹는점
- -60 °C · -60°C
- 끓는 점
- 215 · 215-225 °C
- 밀도
- 0.838 g/mL · 0.838 g/mL at 20 °C
- 굴절률
- 20 · n20/D 1.440
- 인화점
- 95 °C · 95 °C
- 저장 조건
- Refrigerator
- 용해도
- 벤젠(난용성), 클로로포름 (약간 용해됨)
- 물리적 상태
- 기름
- 색상
- 무색
- 냄새
- 아주 가벼운 알코올 냄새.
- Henry's Law Constant
- 1.8 · 1.8×10-1 mol/(m3Pa) at 25℃, HSDB (2015)
- 화장품 원료 기능
- 향수
- InChI
- InChI=1S/C10H22O/c1-10(2)8-6-4-3-5-7-9-11/h10-11H,3-9H2,1-2H3
- InChIKey
- PLLBRTOLHQQAQQ-UHFFFAOYSA-N
- SMILES
- C(CCC(C)C)CCCCO
- LogP
- 3.74 · 3.740 (est)
- EPA
- Isodecanol (25339-17-7)
화학적 성질
Colorless liquid.Insoluble in water. Combustible.
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 20.3% (95 of 469) of reports.
Warning
H315 (60.6%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 469 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Warning
유해성 정보
Regulatory Information
Chemical: Isodecanol
Isodecanol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Isodecanol 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)
Isodecanol: Does not have an individual approval but may be used under an appropriate group standard
Fire Hazards
Excerpt from ERG Guide 171 [Substances (Low to Moderate Hazard)]:
Combustible.
Hazards Summary
A skin, eye, and respiratory tract irritant; May cause CNS depression; Defats the skin; [ICSC] Higher alcohols are not highly toxic in the industrial setting; Can cause liver injury, somnolence, and respiratory depression in experimental animals; Can cause smarting of the skin; Extended exposure may cause second degree burns; [HSDB] A skin irritant; [CAMEO] Causes hepatitis in feeding studies of rats; [RTECS] Causes malformations at doses that are maternally toxic; [REPROTOX] An eye irritant; [MSDSonline]
Reactivity Profile
ISODECYL ALCOHOL attacks plastics. REF [Handling Chemicals Safely, 1980. p. 236]. Acetyl bromide reacts violently with alcohols or water, [Merck 11th ed., 1989]. Mixtures of alcohols with concentrated sulfuric acid and strong hydrogen peroxide can cause explosions. Example: An explosion will occur if dimethylbenzylcarbinol is added to 90% hydrogen peroxide then acidified with concentrated sulfuric acid. Mixtures of ethyl alcohol with concentrated hydrogen peroxide form powerful explosives. Mixtures of hydrogen peroxide and 1-phenyl-2-methyl propyl alcohol tend to explode if acidified with 70% sulfuric acid, [Chem. Eng. News 45(43):73(1967); J, Org. Chem. 28:1893(1963)]. Alkyl hypochlorites are violently explosive. They are readily obtained by reacting hypochlorous acid and alcohols either in aqueous solution or mixed aqueous-carbon tetrachloride solutions. Chlorine plus alcohols would similarly yield alkyl hypochlorites. They decompose in the cold and explode on exposure to sunlight or heat. Tertiary hypochlorites are less unstable than secondary or primary hypochlorites, [NFPA 491 M, 1991]. Base-catalysed reactions of isocyanates with alcohols should be carried out in inert solvents. Such reactions in the absence of solvents often occur with explosive violence, [Wischmeyer(1969)].
Atmospheric Standards
This action promulgates standards of performance for equipment leaks of Volatile Organic Compounds (VOC) in the Synthetic Organic Chemical Manufacturing Industry (SOCMI). The intended effect of these standards is to require all newly constructed, modified, and reconstructed SOCMI process units to use the best demonstrated system of continuous emission reduction for equipment leaks of VOC, considering costs, non air quality health and environmental impact and energy requirements. Isodecyl alcohol is produced, as an intermediate or a final product, by process units covered under this subpart.
NFPA Hazard Classification
0 - Materials that, under emergency conditions, would offer no hazard beyond that of ordinary combustible materials.
1 - Materials that must be preheated before ignition can occur. Materials require considerable preheating, under all ambient temperature conditions, before ignition and combustion can occur.
0 - Materials that in themselves are normally stable, even under fire conditions.
안전 및 보호
Fire Fighting
Fire Extinguishing Agents Not to Be Used: Water or foam may cause frothing
Use powder, carbon dioxide, foam. Water may be ineffective.
First Aid Measures
Fresh air, rest. Refer for medical attention.
Remove contaminated clothes. Rinse and then wash skin with water and soap. Refer for medical attention .
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.
Rinse mouth. Rest. Refer for medical attention .
Storage Conditions
Materials which are toxic as stored or which can decompose into toxic components ... should be stored in a cool well ventilated place, out of the direct rays of the sun, away from areas of high fire hazard, and should be periodically inspected. Incompatible materials should be isolated ...
Disposal Methods
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
독성 정보
Ecotoxicity Values
LC50 Artemia salina (Brine shrimp) 3.4 mg/L/24 hr; static /formulated product/
LC50 Nitocra spinipes (Harpacticoid copepod) 1.3 mg/L/96 hr (95% confidence limit: 1.0-1.7 mg/L); static /formulated product/
Environmental Fate
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 80(SRC), determined from a structure estimation method(2), indicates that isodecyl alcohol is expected to have high mobility in soil(SRC). Volatilization of isodecyl alcohol from moist soil surfaces may be an important fate process(SRC) given an estimated Henry's Law constant of 5.5X10-5 atm-cu m/mole(SRC), using a fragment constant estimation method(3). Isodecyl alcohol is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.1X10-2 mm Hg(SRC), determined from a fragment constant method(4). Theoretical BOD values of 14-24% in 5 days(5) indicate that biodegradation may be an important environmental fate process in soil(SRC).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 80(SRC), determined from a structure estimation method(2), indicates that isodecyl alcohol is not expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces may be expected(3) based upon an estimated Henry's Law constant of 5.5X10-5 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 24 hours and 11 days, respectively(SRC). According to a classification scheme(5), an estimated BCF of 145(SRC), from an estimated log Kow of 3.71(6), and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is high(SRC). Theoretical BOD values of 14-24% in 5 days(8) indicate that biodegradation may be an important environmental fate process in water.
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), isodecyl alcohol, which has an estimated vapor pressure of 2.1X10-2 mm Hg at 25 °C(SRC), determined from a fragment constant method(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase isodecyl alcohol is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 25 hours(SRC), calculated from its rate constant of 1.5X10-11 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3).
Signs and Symptoms
Cough. Dizziness. Lethargy. Headache. Nausea. Sore throat.
Dry skin. Redness.
Redness. Pain.
Diarrhoea. Vomiting. Further see Inhalation.
Soil Adsorption/Mobility
Using a structure estimation method based on molecular connectivity indices(1), the Koc of isodecyl alcohol can be estimated to be 81(SRC). According to a classification scheme(2), this estimated Koc value suggests that isodecyl alcohol is expected to have high mobility in soil.
Human Toxicity Excerpts
/SIGNS AND SYMPTOMS/ The substance irritates the eyes, the skin and the respiratory tract. Exposure could cause central nervous system depression.
/SIGNS AND SYMPTOMS/ Direct contact with skin can produce irritation. ... Vapors are non-irritating to the eyes and throat. Causes smarting of skin and first-degree burns on short exposure; may cause secondary burns on long exposure.
Environmental Biodegradation
AEROBIC: In sewage, isodecyl alcohol gave a theoretical oxygen demand of 24, 44, 42 and 39 percent in 5, 10, 15 and 20 days, respectively(1). In acclimated sewage isodecyl alcohol gave theoretical oxygen demand of 14, 26, 45 and 32 percent in 5, 10, 15 and 20 days, respectively(1). Isodecyl alcohol gave theoretical oxygen demand of 6, 17, 34 and 40 percent in 5, 10, 15 and 20 days, respectively, in seawater(1). In a manometric study of poorly soluble compounds, isodecyl alcohol degraded 17.4 and 22.4 percent of ultimate BOD/theoretical oxygen demand with 10 minutes of sonification(2).
Environmental Bioconcentration
An estimated BCF of 145 was calculated for isodecyl alcohol(SRC), using an estimated log Kow of 3.71(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is high(SRC), provided the compound is not metabolized by the organism(SRC).
Volatilization from Water/Soil
The Henry's Law constant for isodecyl alcohol is estimated as 5.5X10-5 atm-cu m/mole(SRC) using a fragment constant estimation method(1). This Henry's Law constant indicates that isodecyl alcohol is expected to volatilize from water surfaces(2). Based on this Henry's Law constant, the volatilization half-life from a model river (1 m deep, flowing 1 m/sec, wind velocity of 3 m/sec)(2) is estimated as 24 hours(SRC). The volatilization half-life from a model lake (1 m deep, flowing 0.05 m/sec, wind velocity of 0.5 m/sec)(2) is estimated as 11 days(SRC). Isodecyl alcohol's Henry's Law constant indicates that volatilization from moist soil surfaces may occur(SRC). Isodecyl alcohol is not expected to volatilize from dry soil surfaces(SRC) based upon an estimated vapor pressure of 2.07X10-2 mm Hg(SRC), determined from a fragment constant method(3).
규제 정보
Atmospheric Standards
This action promulgates standards of performance for equipment leaks of Volatile Organic Compounds (VOC) in the Synthetic Organic Chemical Manufacturing Industry (SOCMI). The intended effect of these standards is to require all newly constructed, modified, and reconstructed SOCMI process units to use the best demonstrated system of continuous emission reduction for equipment leaks of VOC, considering costs, non air quality health and environmental impact and energy requirements. Isodecyl alcohol is produced, as an intermediate or a final product, by process units covered under this subpart.
안전 데이터
- tsca
- TSCA listed
- rtecs
- NR0960000
- ridadr
- 3082
- risk_code
- 36
- hazard_code
- Xi
- safety_code
- 26-36
- 포장분류
- III
- 위험 등급
- 9
- 기존화학 물질
- KE-21504
- 유해 물질 데이터
- 25339-17-7(Hazardous Substances Data)
화학 및 산업
용도 및 제조
Uses
Used as an antifoaming agent in textile processing, in synthetic lubricants, in uranium refining, as a specialty solvent, and to make plasticizers; [HSDB]
Textiles (Fiber & Fabric Manufacturing) [Category: Industry]
Production of plasticizers
Antifoaming agent in textile processing
Chemical intermediate for the plasticizer, diisodecyl phthalate; ingredient in synthetic lubricants; agent in uranium refining; specialty solvent; antifoaming agent in textile processing.
U.S. Exports
(1972) No Data
(1975) No Data
(1986) No Data
U.S. Imports
(1972) No Data
(1975) No Data
(1984) 7.48X10+9 g/DECYL ALCOHOLS/
U.S. Production
2023: <25,000 lb
This chemical is listed as a High Production Volume (HPV) (65FR81686). Chemicals listed as HPV were produced in or imported into the U.S. in >1 million pounds in 1990 and/or 1994. The HPV list is based on the 1990 Inventory Update Rule. (IUR) (40 CFR part 710 subpart B; 51FR21438).
(1972) 6.8X10+10 GRAMS
(1973) 7.91X10+10 GRAMS
(1980) 59,000 tonnes
For more U.S. Production (Complete) data for ISODECYL ALCOHOL (9 total), please visit the HSDB record page.
Methods of Manufacturing
Reaction of nonenes, carbon monoxide, and hydrogen using a cobalt catalyst (oxo process), followed by hydrogenation
Polymerization of propylenes and butenes with phosphoric acid at 200 °C and 3040-6080 kPa to give a mixture of branched olefins /which upon alkaline hydrolysis/ gives isodecyl alcohol.
Formulations/Preparations
Grades or purity: Technical: mixed isomers.
The commercial product typically consists of trimethyl-1-heptanols and dimethyl-1-octanols; the composition and CAS registry number depend on the olefin feedstock.
General Manufacturing Information
Plastics Material and Resin Manufacturing
Isodecanol: ACTIVE
Commercial products from the family of 6 to 11 carbon alcohols that make up the plasticizer range are available both as ... pure single carbon chain materials and as complex isomeric mixtures. Commercial descriptions of plasticizer range alcohols are ... in general a ... pure material is called "-anol" /eg, 1-decanol/, and the mixtures are called "-yl alcohol /eg, decyl alcohol/ or "iso...yl alcohol" /eg, isodecyl alcohol/.
응용 분야
용도Isodecanol is a useful component for anti-wear lubricating oil.
일반 설명Colorless liquid with a mild alcohol odor. Floats on water.
제조 방법
생산 방법Isodecyl alcohol, or the C10 oxo alcohols, are made in the oxo process by reacting nonenes with carbon monoxide and hydrogen in the presence of a catalyst, followed by hydrogenation. The commercial product typically consists of trimethyl-1-heptanols and dimethyl-1-octanols; the composition and CAS registry number depend on the olefin feedstock.
상·하류 제품 정보
하류 제품
공급사26 곳
추가 설명
정의Mixed isomers.
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