기본 정보
- 표준 SMILES
CCC(O)CO- InChIKey
BMRWNKZVCUKKSR-UHFFFAOYSA-N- 분자식
- C4H10O2
- 평균 분자량
- 90.12 g/mol
- 단동위원소 질량
- 90.06807956
개요
Butane-1,2-diol is a butanediol in which the two hydroxy groups are located at positions 1 and 2. It has a role as a metabolite. It is a glycol and a butanediol.
이름 및 식별자
- 우선 이름
- 1,2-Butanediol
- IUPAC
- butane-1,2-diol
- 현지명
- 부탄디올(1,2)
- 영어명
- 1,2-BUTANEDIOL
- 분자식
- C4H10O2
- 분자량
- 90.12
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
584-03-2- PubChem CID
- 11429
- DTXSID
DTXSID6040375- ChEBI
CHEBI:52682- UNII
- RUN0H01QEU
- EC Number
- 209-527-2
- Nikkaji
- J46.396E
물성
구조 계산 물성
- XLogP
- -0.2
- 극성 표면적
- 40.5 Ų
- 수소 결합 공여자 수
- 2
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 2
- 무거운 원자 수
- 6
- 형식 전하
- 0
- 복잡도
- 28.7
실험 및 물리화학적 성질
Density
1.0023 @ 20 °C
Relative density (water = 1): 1.01
Viscosity
Dynamic viscosity @ 20 °C is 7.3 mPa.s
7.3 mm²/s at 20 °C
Solubility
SPECIFIC OPTICAL ROTATION: -7.4 DEG AT 22 °C/D (ALCOHOL, 4%); SOL IN WATER, ALCOHOL & ACETONE /L-FORM/
Miscible with water in all proportions, readily soluble in alcohols, slightly soluble in ethers and esters, and insoluble in hydrocarbons.
Solubility in water: miscible
Flash Point
90 °C
40 °C (104 °F) (CLOSED CUP)
93 °C c.c.
Boiling Point
195-196.9 °C
194 °C
Melting Point
-50 °C
-114 °C
Vapor Density
3.1 (AIR= 1)
Relative vapor density (air = 1): 3.1
물리화학적 성질
- 녹는점
- -50 °C · -50 °C
- 끓는 점
- 191 · 191-192 °C/747 mmHg (lit.)
- 밀도
- 1.006 g/mL · 1.006 g/mL at 25 °C (lit.)
- 증기압
- 10 · 10-2130Pa at 20℃
- 굴절률
- 20 · n20/D 1.438(lit.)
- 인화점
- 200 °F · 200 °F
- 저장 조건
- 2 · Storage temp. 2-8°C
- 물리적 상태
- 투명한 액체
- 산도 계수 (pKa)
- 14.49 · 14.49±0.20(Predicted)
- 색상
- 무색~연황색
- 수용성
- 100 · 100-1000g/L at 25℃
- BRN
- 969169 · 969169
- Henry's Law Constant
- 2.1 · 2.1×103 mol/(m3Pa) at 25℃, Burkholder et al. (2019)
- 화장품 원료 기능
- 용제피부 컨디셔닝보습제점도 조절
- InChI
- 1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3
- InChIKey
- BMRWNKZVCUKKSR-UHFFFAOYSA-N
- SMILES
- CCC(O)CO
- LogP
- -0.34 · -0.34-0.3 at 25℃
- EPA
- 1 · 1,2-Butanediol (584-03-2)
화학적 성질
clear colorless liquid
안전 및 규제
GHS 분류
GHS Classification
This chemical does not meet GHS hazard criteria for 25.3% (39 of 154) of reports.
Warning
H319 (74.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)
Aggregated GHS information provided per 154 reports by companies from 4 notifications to the ECHA C&L Inventory.
유해성 정보
Regulatory Information
Chemical: 1,2-Butanediol
1,2-Butanediol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2-Butanediol 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)
Status: Active Update: 09-12-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/23064
1,2-Butanediol: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
NFPA Hazard Classification
1 - Materials that, under emergency conditions, can cause significant irritation.
2 - Materials that must be moderately heated or exposed to relatively high ambient temperatures before ignition can occur. Materials would not under normal conditions form hazardous atmospheres with air, but under high ambient temperatures or under moderate heating could release vapor in sufficient quantities to produce hazardous atmospheres with air.
0 - Materials that in themselves are normally stable, even under fire conditions.
안전 및 보호
First Aid Measures
Fresh air, rest.
Rinse skin with plenty of water or shower.
First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.
Rinse mouth. Do NOT induce vomiting. Refer immediately for medical attention.
Disposal Methods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Preventive Measures
... /IF/ AGITATED OR HEATED, OR IF SKIN CONTACT IS EXTENSIVE & PROLONGED, IT IS ADVISABLE TO PROTECT PERSONNEL BY ENCLOSING PROCESS OR PROVIDING LOCAL EXHAUST VENTILATION. /GLYCOLS & DERIV/
MAIN HAZARD ASSOC WITH THESE SUBSTANCES /IS/ THAT OF INGESTION /WHICH/ CAN USUALLY BE PREVENTED BY KEEPING THEM IN PROPERLY LABELLED CONTAINERS. /GLYCOLS & DERIV/
독성 정보
Environmental Fate
TERRESTRIAL FATE: 1,2-Butanediol will probably biodegrade based on a screening test of the structurally analogous 1,4-butanediol(5,SRC). According to a suggested classification scheme(3), the estimated Koc value of 17(1,2) indicates that 1,2-butanediol will be very highly mobile in soil. Based on the vapor pressure of 0.0501 mm Hg at 25 °C(4), 1,2-butanediol is expected to volatilize if spilled on dry soil surfaces(SRC).
AQUATIC FATE: Based on the estimated Henry's Law constant of 2.3X10-7 atm-cu m/mole at 25 °C(3), 1,2-butanediol is expected to be essentially nonvolatile from water. Adsorption to sediment, bioconcentration in aquatic organisms, and hydrolysis are not expected to be important fate processes for 1,2-butanediol in water systems(SRC). 1,2-Butanediol is expected to biodegrade based on a screening test for 1,4-butanediol(SRC).
ATMOSPHERIC FATE: Based on the measured vapor pressure of 0.0501 mm Hg at 25 °C(1), 1,2-butanediol is expected to exist almost entirely in the vapor phase in the ambient atmosphere(2). Vapor phase 1,2-butanediol is degraded by reaction with photochemically formed hydroxyl radicals in the ambient atmosphere; the half-life for this reaction in air can be estimated to be about 25 hours(3,SRC).
Signs and Symptoms
Dizziness. Drowsiness. Headache.
Redness. Pain.
Nausea. Abdominal pain. Diarrhoea. Aspiration hazard!
Soil Adsorption/Mobility
Based on an estimated log octanol-water partition coefficient of -0.29(2) and a recommended regression-derived equation(1), the Koc for 1,2-butanediol can be estimated to be 17(SRC). According to a suggested classification scheme(3), this Koc value indicates that 1,2-butanediol will be very highly mobile in soil(SRC).
Environmental Biodegradation
2-Butanol was shown to biologically oxidize to 1,2-butanediol in cell free extracts of Pseudomonas species(1). However, 1,2-butanediol was not converted using the same organism(1). Using an initial concn of 100 mg/L 1,4-butanediol, 74- 96 percent BOD was observed after a 2 week period in a biodegradation screening test using 30 mg/L sludge(2) and 1,2- butanediol is expected to behave similarly under the same conditions based on structural analogy to 1,4-butanediol(SRC).
Environmental Bioconcentration
Based on an estimated log octanol-water partition coefficient of -0.29(2) and a recommended regression-derived equation(1), the BCF for 1,2-butanediol can be estimated to be 0.35(SRC). This BCF value indicates that 1,2-butanediol will not bioconcentrate in aquatic organisms(SRC).
안전 데이터
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- EK0380000
- ridadr
- 1993
- HS 번호
- 29053995
- safety_code
- 24/25
- 포장분류
- III
- 위험 등급
- 3
- 기존화학 물질
- KE-03786
- Hazard Classifications
- Eye Irrit. 2
- 스토리지 클래스
- 10 - Combustible liquids
- 유해 물질 데이터
- 584-03-2(Hazardous Substances Data)
화학 및 산업
약리 정보
Metabolism/Metabolites
... 1.0 g/kg of 1,2 butanediol /given/ intravenously during a 2-min period to rabbits ... was metabolized slowly, as shown by the fact that the blood level fell slowly and that there was only slow excretion via the urine. That which was excreted in the urine was found either as the glucuronide or unchanged. Tissue analysis showed no accumulation of 1,2-butanediol.
... Glucuronides or other metabolites /were not found/ in the urine of rabbits given 1,2-butanediol orally.
용도 및 제조
Uses
CIR ingredient: 1,2-Butanediol
Used as an intermediate in polyester resins; as a solvent; [HSDB] Used as a solvent in pesticides and inkjet inks and in the preparation of polyurethanes; [CHEMINFO]
Farming (Pesticides) [Category: Industry]
IN INDUST AS INTERMEDIATE IN POLYESTER RESINS
Solvent and intermediate
U.S. Production
2023: 250,000 - <550,000 lb
(1977) MORE THAN 4.5X10+6 G (INCL 1,3-ISOMER)
(1979) MORE THAN 4.5X10+6 G (INCL 1,3-ISOMER)
Use Classification
EPA Safer Chemical Functional Use Classes -> Solvents
Safer Chemical Classes -> Green circle - The chemical has been verified to be of low concern
응용 분야
용도1,2-Butanediol was used in the synthesis of (R)-2-hydroxybutyric acid.
상·하류 제품 정보
하류 제품
공급사50 곳
추가 설명
정의ChEBI: A butanediol in which the two hydroxy groups are located at positions 1 and 2.
관련 반응
연결된 노트
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