基本情報
- CAS
1754-00-3- 標準SMILES
CC(C)=CCC=C(C)CC=O- InChIKey
OJLMARCQPSGYNE-UHFFFAOYSA-N- 分子式
- C10H16O
- 平均分子量
- 152.23 g/mol
- 単同位体質量
- 152.12011513
概要
3,7-dimethyl-3,6-octadienal has been reported in Artemisia annua with data available.
名称と識別子
- 優先名称
- 3,6-Octadienal, 3,7-dimethyl-
- IUPAC
- 3,7-dimethylocta-3,6-dienal
- 現地名
- 3,7-ジメチル-3,6-オクタジエナール
- 英語名
- 3,7-dimethyl-3,6-octadienal
- 分子式
- C10H16O
- 分子量
- 152.23
名称と別名
3,7-dimethylocta-3,6-dienal3,7-Dimethyl-3,6-octadienal55722-59-3EINECS 259-777-1DTXSID5069045RefChem:487635DTXCID3041956259-777-13,6-Octadienal, 3,7-dimethyl-SCHEMBL228319OJLMARCQPSGYNE-UHFFFAOYSA-NDB-240813
名称をさらに表示
3,7-ジメチル-3,6-オクタジエナールIsocitral
NS00087337
データベース識別子
- CAS
1754-00-3、55722-59-3- PubChem CID
- 108355
- DTXSID
DTXSID5069045- EC Number
- 259-777-1
物性
構造計算による物性
- XLogP
- 2.9
- 極性表面積
- 17.1 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 1
- 回転可能結合数
- 4
- 重原子数
- 11
- 形式電荷
- 0
- 複雑度
- 171
実験および物理化学的性質
FragrancesFragrance Ingredient (3,7-Dimethyl-3,6-octadienal) -> IFRA transparency List
物理化学的性質
- 沸点
- 220.2 · 220.2±9.0 °C(Predicted)
- 比重(密度)
- 0.856 · 0.856±0.06 g/cm3(Predicted)
- 化粧品成分の機能
- 香料
- LogP
- 2.867 · 2.867 (est)
- EPAの化学物質情報
- 3 · 3,6-Octadienal, 3,7-dimethyl- (55722-59-3)
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H315 (12.4%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 105 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory InformationChemical: 3,6-Octadienal, 3,7-dimethyl-
Other Safety InformationIMAP assessments - 3,6-Octadienal, 3,7-dimethyl-: Environment tier I assessment
Hazard Classes and CategoriesSkin Irrit. 2 (12.4%)
安全データ
- tsca
- TSCA listed
化学と産業
用途と製造
IFRA Fragrance Standards
3,7-Dimethyl-3,6-octadienal
3,6-Octadienal, 3,7-dimethyl-; 3,7-Dimethylocta-3,6-dienal; (E)-3,7-Dimethyl-3,6-octadienal; (Z)-3,7-Dimethyl-3,6-octadienal; Isocitral (Commercial name); Isogeranial (Commercial name); Isoneral (Commercial name)
IFRA_STD_205.pdf
49
IFRA 51st Amendment - Guidance for the use of IFRA Standards
Restriction: This material should be used only in the limited quantity as stated in the Standard
Household ProductsInformation on 1 consumer products that contain 3,7-Dimethyl-3,6-Octadienal in the following categories is provided:
Use ClassificationFragrance Ingredients
General Manufacturing Information3,6-Octadienal, 3,7-dimethyl-: ACTIVE
Restriction Limits in the Finished Product (%)
0.54 [Products applied to the lips]
0.16 [Products applied to the axillae]
0.03 [Products applied to the face/body using fingertips]
3 [Products related to fine fragrances]
0.76 [Products applied to the body using the hands (palms), primarily leave-on (Body lotion)]
0.12 [Products applied to the face using the hands (palms), primarily leave-on (Face moisturizer)]
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