1-Tridecanol

HCID 8207CAS 112-70-9

基本情報

標準SMILES
CCCCCCCCCCCCCO
InChIKey
XFRVVPUIAFSTFO-UHFFFAOYSA-N
分子式
C13H28O
平均分子量
200.36 g/mol
単同位体質量
200.21401551

名称と識別子

優先名称
1-Tridecanol
IUPAC
tridecan-1-ol
英語名
1-Tridecanol
分子式
C13H28O
分子量
200.36

名称と別名

1-TRIDECANOLTridecan-1-ol112-70-9Tridecyl alcoholn-Tridecan-1-oln-Tridecyl alcoholn-TridecanolDTXSID2021947DTXCID9019478I9428H868NSC-52521-tridecyl alcohol
名称をさらに表示
RefChem:907858203-998-8Tridecanol26248-42-080206-82-21-HydroxytridecaneMFCD000047561-Tridecanol, 97%

データベース識別子

CAS
112-70-9、26248-42-0、80206-82-2
PubChem CID
8207
DTXSID
DTXSID2021947
ChEMBL
CHEMBL24832
ChEBI
CHEBI:34123
UNII
8I9428H868
EC Number
203-998-8、279-420-3
Nikkaji
J3.764H

物性

構造計算による物性

XLogP
5.7
極性表面積
20.2 Ų
水素結合供与体数
1
水素結合受容体数
1
回転可能結合数
11
重原子数
14

実験および物理化学的性質

LogP · 2 件

log Kow = 5.82

8.52

OdorPLEASANT ODOR
Density · 4 件

0.846 at 68 °F (USCG, 1999) - Less dense than water; will float

VAPOR DENSITY: 6.9 (AIR= 1) /COMMERCIAL MIXTURE/

0.8223 at 31 °C/4 °C

Relative density (water = 1): 0.8

Color/Form · 2 件

WATER WHITE LIQ

Crystals from alcohol

Solubility · 3 件

INSOL IN WATER; SOL IN ALCOHOL & IN ETHER /1-TRIDECANOL/

Sol in ethanol, ether

Solubility in water, g/100ml at 20 °C: 0.01 (very poor)

Flash Point · 4 件

250 °F (USCG, 1999)

121 °C

250 °F (121 °C) (Open cup)

121 °C o.c. (mixed isomers)

物理化学的性質

融点
32.5 °C · 32.5 °C
沸点
155 · 155-156°C
比重(密度)
0.8223 g/cm3 · 0.8223 g/cm3(Temp: 31 °C)
蒸気密度
6.9 · 6.9
闪点
250 °F · 250°F (COC)
酸解離定数(Pka)
15.2 · 15.20±0.10(Predicted)

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 3.1% (75 of 2412) of reports.

Danger

H315 (13.3%): Causes skin irritation [Warning Skin corrosion/irritation];H318 (19.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H319 (12.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H400 (72.8%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard];H410 (64.5%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

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

Aggregated GHS information provided per 2412 reports by companies from 24 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 75 of 2412 reports by companies.;There are 23 notifications provided by 2337 of 2412 reports by companies with hazard statement code(s).;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Regulatory Information · 6 件

Chemical: 1-Tridecanol

Chemical: Alcohols, C12-14

1-Tridecanol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Tridecanol 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: 01-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/17453;Status: Active Update: 30-05-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17503

Status: Active Update: 09-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/17532

1-Tridecanol: Does not have an individual approval but may be used under an appropriate group standard

Other Safety Information · 2 件

IMAP assessments - Alcohols, C12-14: Human health tier I assessment

IMAP assessments - 1-Tridecanol: Human health tier I assessment

Fire Hazards · 2 件

Combustible. (USCG, 1999)

Combustible.

Fire Potential · 2 件

MODERATE TO SLIGHT, WHEN EXPOSED TO HEAT OR FLAME

Combustible liquid when exposed to heat or flame.

Health HazardsNot harmful. (USCG, 1999)
Hazards Summary · 2 件

A skin and eye irritant; [ICSC] A mild skin irritant, based on animal studies; [MSDSonline] See 1-Decanol.

A severe eye irritant; [CHRIS] Causes CNS depression in animal experiments; [RTECS] An irritant; [MSDSonline]

安全と保護具

Fire Fighting · 2 件

Extinguish with dry chemical or alcohol foam. Water may be ineffective on fire. Cool exposed containers with water. (USCG, 1999)

Use water spray, powder, alcohol-resistant foam, carbon dioxide.

First Aid Measures · 4 件

Fresh air, rest.

Rinse and then wash skin with water and soap.

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

Rinse mouth.

First AidEYES: promptly flush with clean water for at least 15 minutes and see a physician.;SKIN: wash exposed area with soap and water. (USCG, 1999)
Safe StorageSeparated from strong reducing agents. Store only in original container. Do NOT store or transport in containers made from aluminium. Store in an area without drain or sewer access. Provision to contain effluent from fire extinguishing.
Fire Fighting Procedures · 3 件

MIST, SPRAY, DRY CHEMICAL, FOAM

To fight fire use mist, spray, dry chemical, foam.

Alc foam, dry chem, water fog. ...Water may cause frothing. /Mixed isomers/

Cleanup Methods · 2 件

AEROBIC: 1-Tridecanol, present at 100 mg/L, reached 100% of its theoretical BOD in 2 weeks using an activated sludge inoculum at 30 mg/L and the Japanese MITI test(1). The zero order and first order biodegradation rates of 1-tridecanol in activated sludge were 1.04X10-2 ppm/hr and 5.2X10-3 1/hr, respectively(2). Using this first order degradation rate, the half-life of 1-tridecanol can be calculated as 5.6 days(SRC).

If in liquid state: collect leaking liquid in sealable containers. Absorb remaining liquid in sand or inert absorbent and remove to safe place. If in solid state: sweep spilled substance in sealable container, carefully collect remainder then remove to safe place.

毒性情報

Body Burden1-Tridecanol has been qualitatively detected in one sample of human adipose tissue from a 45 and over age group in the North Central Region of the United States(1).
Ecotoxicity ValuesEC50 Tetrahymena pyriformis (Ciliate; decreased population growth) 1.05 mg/L/48 hr; static /formulated product/
Environmental Fate · 3 件

TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 35,000(SRC), determined from a log Kow of 5.82(2) and a regression-derived equation(3), indicates that 1-tridecanol is expected to be immobile in soil(SRC). Volatilization of 1-tridecanol from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 1.3X10-4 atm-cu m/mole(SRC), using a fragment constant estimation method(4). However, adsorption to soil is expected to attenuate volatilization(SRC). 1-Tridecanol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 4.36X10-4 mm Hg(5). A biodegradation half life of 5.6 days(SRC) can be calculated, using a first order degradation rate of 5.2X10-3 1/hr(6), suggesting 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 35,000(SRC), determined from a log Kow of 5.82(2) and a regression-derived equation(3), indicates that 1-tridecanol is expected to adsorb to suspended solids and sediment(SRC). Volatilization from water surfaces is expected(3) based upon an estimated Henry's Law constant of 1.3X10-4 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 14 hours and 8.5 days, respectively(SRC). However, volatilization from water surfaces is expected to be attenuated by adsorption to suspended solids and sediment in the water column. The estimated volatilization half-life from a model pond is 16 years if adsorption is considered(5). According to a classification scheme(6), an estimated BCF of 600(SRC), from its log Kow(2) and a regression-derived equation(7), suggests the potential for bioconcentration in aquatic organisms is high(SRC). A biodegradation half-life of 5.6 days(SRC) can be calculated, using a first order degradation rate of 5.2X10-3 1/hr(8), suggesting that biodegradation may be an important environmental fate process in water(SRC).

ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 1-tridecanol, which has a vapor pressure of 4.36X10-4 mm Hg at 25 °C(2), is expected to exist solely as a vapor in the ambient atmosphere. Vapor-phase 1-tridecanol 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 20 hours(SRC), calculated from its rate constant of 1.96X10-11 cu cm/molecule-sec at 25 °C(SRC) that was derived using a structure estimation method(3).

Food Survey Values1-Tridecanol has qualitatively been detected as a volatile component of beef(1).
Adverse EffectsNeurotoxin - Acute solvent syndrome
Ecotoxicity Excerpts · 1 件

/AQUATIC SPECIES/ The general anesthetic potency of several members of the homologous series of saturated aliphatic alcohols, including 1-tridecanol, was determined in tadpoles, using the loss of righting reflex as the criterion of anesthesia. 1-Tridecanol was found to be a partial anesthetic.

法規制情報

Regulatory Information · 6 件

Chemical: 1-Tridecanol

Chemical: Alcohols, C12-14

1-Tridecanol is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Tridecanol 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: 01-08-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/17453;Status: Active Update: 30-05-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17503

Status: Active Update: 09-03-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/17532

1-Tridecanol: Does not have an individual approval but may be used under an appropriate group standard

FDA RequirementsTridecyl alcohol is an indirect food additive for use only as a component of adhesives.

安全データ

毒性
skn-rbt 410 mg open MLD UCDS** 10/14/64

化学と産業

薬理情報

Absorption, Distribution and Excretion · 2 件

... Maximum permeation of melatonin (MT) was observed when fatty alcohol carbon chain length was 10. As the level of unsaturation increased from one to two double bonds, there was an increase in the permeation of MT both in porcine and human skin. However, a decrease in the permeation was observed with three double bonds. Regression analysis ... showed a significant positive correlation between porcine and human skin for saturated fatty alcohols (r(2)=0.8868, P=0.0005).

... The flux of melatonin across hairless rat skin was dependent on the carbon chain length of the fatty alcohols, with decanol showing the maximum permeation of melatonin. All fatty alcohols increased the transepidermal water loss (TEWL) and skin blood flow significantly compared with the vehicle. The fatty alcohols (decanol, undecanol and lauryl alcohol), which showed greater permeation of melatonin, also produced greater TEWL, skin blood flow and erythema. Tridecanol and myristyl alcohol showed lower permeation enhancement effect but caused greater skin irritation.

Cellular LocationsExtracellular;Membrane

用途と製造

Uses · 5 件

Used as a lubricant, antifoam agent, and chemical intermediate for detergents and other products; [HSDB]

Used as intermediate for plasticizers and other compounds; [HSDB]

CHEM INT FOR DITRIDECYL PHTHALATE PLASTICIZER; FOR ISODECYL TRIDECYL PHTHALATE PLASTICIZER; FOR DITRIDECYL MALEATE; FOR ETHOXYLATED TRIDECYL ALCOHOL; FOR ALKOXYLATED TRIDECYL ALCOHOL; FOR TRIDECYL PHOSPHITE; FOR TRIDECYL GLYCERYL ESTER SULFONATE; FOR TRIDECYL SULFATE SODIUM SALT; FOR TRIDECYL THIOGLYCOLATE; FOR DITRIDECYL SULFOSUCCINATE, SODIUM SALT; FOR TRIDECYL 3-MERCAPTOPROPIONATE

Esters for synthetic lubricants; detergents; antifoam agent; in other tridecyl compounds; perfumery /commercial mixt of isomers/

Chemical intermediate for detergents-eg, its ethoxylate (as mixture)

U.S. Exports · 2 件

(1972) No Data

(1975) No Data

U.S. Imports · 2 件

(1972) No Data

(1975) No Data

U.S. Production · 6 件

2023: 75,000,000 - <150,000,000 lb;2022: 25,000,000 - <75,000,000 lb;2021: <75,000 lb;2020: <75,000 lb

(1972) 8.8X10+9 GRAMS

(1974) 9.2X10+9 GRAMS

(1990) >1 million-10 million pounds

(1994) >10 thousand-500 thousand pounds

(1998) >10 million-50 million pounds

Consumption PatternsOVER 90% AS A CHEM INT FOR PHTHALATE PLASTICIZERS AND APPROX 8% AS A CHEM INT FOR ETHOXYLATED TRIDECYL ALCOHOL (1972)
Consumer UsesSurfactant (surface active agent)

サプライヤー50 社

济南新晨化工有限公司15318808971 15318808971
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
Hebei Zhuanglai Chemical Trading Co Ltd+86-16264648883 · [email protected]
山东隆汇化工有限公司531-88613858 15562516958 · [email protected]

関連反応

23 件

関連ノート

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