デヒドロアビエチン酸

Dehydroabietic Acid

HCID 94391CAS 1740-19-8
部分構造検索類似構造を探す

基本情報

標準SMILES
CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)O)CCC[C@]21C
InChIKey
NFWKVWVWBFBAOV-MISYRCLQSA-N
分子式
C20H28O2
平均分子量
300.4 g/mol
単同位体質量
300.20893013

名称と識別子

優先名称
Dehydroabietic Acid
IUPAC
(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid
現地名
デヒドロアビエチン酸
英語名
Dehydroabietic acid
分子式
C20H28O2
分子量
300.44

名称と別名

DEHYDROABIETIC ACID1740-19-8Abieta-8,11,13-trien-18-oic acidAbietic acid, dehydro-(-)-Dehydroabietic acid(+)-Dehydroabietic acid1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aR)-13-Isopropylpodocarpa-8,11,13-trien-15-oic acid0S5XP6S3AUCHEBI:29571Podocarpa-8,11,13-trien-15-oic acid, 13-isopropyl-NSC-2952
名称をさらに表示
アビエタ-8,11,13-トリエン-18-酸13-イソプロピルポドカルパ-8,11,13-トリエン-18-酸8,11,13-アビエタトリエン-18-酸アビエタ-8(14),9(11),12-トリエン-18-酸1,4aβ-ジメチル-7-イソプロピル-1,2,3,4,4a,9,10,10aα-オクタヒドロフェナントレン-1α-カルボン酸デヒドロアビエト酸(1R)-1,4aβ-ジメチル-7-イソプロピル-1,2,3,4,4a,9,10,10aα-オクタヒドロフェナントレン-1α-カルボン酸（1R，4aS，10aR）-7-イソプロピル-1，4a-ジメチル-1，2，3，4，4a，9，10，10a-オクタヒドロフェナントレン-1-カルボン酸デヒドロアビエチン酸, IN METHANOL (1000ΜG/ML)デヒドロアビエチン酸DehydroabieticDehydroabietate(1R,4aS,10aR)-7-isopropyl-1,4a-dimethyl-1,2,3,4,4a,9,10,10a-octahydrophenanthrene-1-carboxylic acid[1R-(1α,4aehydroabieticacidehydro-abieticaciehydroabietlc acid
Isopropyl podocarpa-8,11,13-trien-15-oic acidDTXSID8022163(1R,4aS,10aR)-1,4a-dimethyl-7-propan-2-yl-2,3,4,9,10,10a-hexahydrophenanthrene-1-carboxylic acid(1R-(1alpha,4Abeta,10aalpha))-1,2,3,4,4a,9,10,10a-octahydro-7-isopropyl-1,4a-dimethylphenanthren-1-carboxylic acidRefChem:131448DTXCID402163217-102-8NSC 2952

データベース識別子

CAS
1740-19-8
PubChem CID
94391
DTXSID
DTXSID8022163
ChEMBL
CHEMBL12850
ChEBI
CHEBI:29571
UNII
0S5XP6S3AU
EC Number
217-102-8
Nikkaji
J12.735C

物性

構造計算による物性

XLogP
5.6
極性表面積
37.3 Ų
水素結合供与体数
1
水素結合受容体数
2
回転可能結合数
2
重原子数
22

実験および物理化学的性質

Physical DescriptionOther Solid; CBI

物理化学的性質

融点
174 · 174-176℃
沸点
394.13 °C · 394.13°C (rough estimate)
比重(密度)
1.058 · 1.058
屈折率
1.5404 · 1.5404 (estimate)
貯蔵温度
-20 °C · Sealed in dry,Store in freezer, under -20°C
溶解性
30 mg/ml; · DMF: 30 mg/ml; DMSO: 30 mg/ml; Ethanol: 10 mg/ml

化学的性質

化学的特性White Solid or Colorless needle crystal, Slightly soluble in water, soluble in methanol, ethanol, DMSO and other organic solvents. It is an abietane diterpenic resin acid that is obtained from Pinus resin.

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 28.1% (195 of 694) of reports.

Warning

H302 (65.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 694 reports by companies from 8 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 195 of 694 reports by companies.；There are 7 notifications provided by 499 of 694 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 · 1 件

1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aR)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aR)- 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)

Hazard Classes and CategoriesAcute Tox. 4 (65.9%)

法規制情報

Regulatory Information · 1 件

1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aR)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aR)- 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)

安全データ

wgk
1
tsca
TSCA listed
ridadr
UN 2811 6.1 / PGIII
hs_code
29161900
risk_code
25-50
hazard_code
T,N

化学と産業

用途と製造

U.S. Production2023: 75,000 - <500,000 lb；2022: 75,000 - <500,000 lb；2021: 75,000 - <500,000 lb；2020: 75,000 - <500,000 lb
Consumer UsesPigment
Industry UsesPigment
General Manufacturing Information · 2 件

Synthetic Dye and Pigment Manufacturing；Printing Ink Manufacturing

1-Phenanthrenecarboxylic acid, 1,2,3,4,4a,9,10,10a-octahydro-1,4a-dimethyl-7-(1-methylethyl)-, (1R,4aS,10aR)-: ACTIVE

応用分野 · 2 件

用途製紙、インキ、化粧品、薬品(殺虫剤など)の有機合成原料として

使用Dehydroabietic Acid is a resin acid found commonly in rosin. Dehydroabietic Acid is used in rosin-type nucleating agent for polypropylene (PP). Dehydroabietic Acid is used commonly in the synthesis of surfactants, antioxidants and chiral catalysts.

サプライヤー50 社

常州帝通化工有限公司+86-0519-88298848 · [email protected]
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
成都普瑞法科技开发有限公司+86-028-82633397 18982077548 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
成都埃法生物科技有限公司028-028-85142057 19983342022 · [email protected]
補足説明 · 1 件

定義ChEBI: Dehydroabietic acid is an abietane diterpenoid that is abieta-8,11,13-triene substituted at position 18 by a carboxy group. It has a role as a metabolite and an allergen. It is an abietane diterpenoid, a monocarboxylic acid and a carbotricyclic compound. It derives from an abietic acid. It is a conjugate acid of a dehydroabietate.

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