3853-83-6 (1H苯并环庚烯，2,4a，5,6,7,8,9,9a-八氢-3,5,5-三甲基-9-亚甲基-（4aS，9aR）-,1H-Benzocycloheptene,2,4a,5,6,7,8,9,9a-octahydro-3,5,5-trimethyl-9-methylene-, (4aS,9aR)-)

快速询单

结构式：

1H苯并环庚烯，2,4a，5,6,7,8,9,9a-八氢-3,5,5-三甲基-9-亚甲基-（4aS，9aR）-MOL文件

CAS号：

3853-83-6

中文名称：

1H苯并环庚烯，2,4a，5,6,7,8,9,9a-八氢-3,5,5-三甲基-9-亚甲基-（4aS，9aR）-

英文名称：

1H-Benzocycloheptene,2,4a,5,6,7,8,9,9a-octahydro-3,5,5-trimethyl-9-methylene-, (4aS,9aR)-

分子式：

C₁₅H₂₄

分子量：

204.351064682007

植物源：

雏菊雏菊

1H苯并环庚烯，2,4a，5,6,7,8,9,9a-八氢-3,5,5-三甲基-9-亚甲基-（4aS，9aR）-(3853-83-6)名称与标识符

名称

英文别名：

1H-Benzocycloheptene,2,4a,5,6,7,8,9,9a-octahydro-3,5,5-trimethyl-9-methylene-, (4aS,9aR)-;3,5,5-Trimethyl-9-methylene-2,4A,5,6,7,8,9,9A-octahydro-1H-benzo[7]annulene;1H-Benzocycloheptene, 2,4a,5,6,7,8,9,9a-octahydro-3,5,5-trimethyl-9-methylene-, cis-;1H-Benzocycloheptene, 2,4aα,5,6,7,8,9,9aα-octahydro-3,5,5-trimethyl-9-methylene-;α-Himachalene;1H-Benzocycloheptene, 2,4a,5,6,7,8,9,9a-octahydro-3,5,5-trimethyl-9-methylene-, (4aS-cis)-;alpha-Himachalene, (-)-;(-)-alpha-Himachalene;3853-83-6;(4aS,9aR)-3,5,5-trimethyl-9-methylidene-2,4a,6,7,8,9a-hexahydro-1H-benzo[7]annulene;himachal-4,11-diene;(4aS,9aR)-3,5,5-trimethyl-9-methylene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene;(-)-2,7(14)-himachaladiene;CHEMBL3120652;alpha-Himachalene;.ALPHA.-HIMACHALENE, (-)-;.ALPHA.-CIS-HIMACHALENE;.alpha.-Himachalene;DTXSID30191859;(1R,6S)-alpha-himachalene;(-)-.ALPHA.-HIMACHALENE;alpha-cis-Himachalene;LMPR0103480001;Q27121538;UNII-1DB5J66V5P;1H-Benzocycloheptene, 2,4a,5,6,7,8,9,9a-octahydro-3,5,5-trimethyl-9-methylene-, (4aS,9ar)-;(4aS,9aR)-3,5,5-trimethyl-9-methylidene-2,4a,5,6,7,8,9,9a-octahydro-1H-benzo[7]annulene;CHEBI:49218;1DB5J66V5P;

标识符

InChIKey：

ZJSIKVDEOWWVEH-KBPBESRZSA-N

Inchi：

1S/C15H24/c1-11-7-8-13-12(2)6-5-9-15(3,4)14(13)10-11/h10,13-14H,2,5-9H2,1,3-4H3/t13-,14-/m0/s1

SMILES：

[C@H]12C=C(C)CC[C@H]1C(=C)CCCC2(C)C

1H苯并环庚烯，2,4a，5,6,7,8,9,9a-八氢-3,5,5-三甲基-9-亚甲基-（4aS，9aR）-(3853-83-6)物化性质

实验特性

PSA : 0
折射率 : 1.495
沸点 : 268.359°C at 760 mmHg
闪点 : 104.917°C
密度 : 0.894

计算特性

精确分子量 : 204.18792
氢键供体数量 : 0
氢键受体数量 : 0
可旋转化学键数量 : 0
同位素质量 : 204.187801
重原子数量 : 15
复杂度 : 293
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 2
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : 4.5
拓扑分子极性表面积 : 0

1H苯并环庚烯，2,4a，5,6,7,8,9,9a-八氢-3,5,5-三甲基-9-亚甲基-（4aS，9aR）-(3853-83-6)相关文献

1. 3-Methyl-α-himachalene is confirmed, and the relative stereochemistry defined, by synthesis as the sex pheromone of the sandfly Lutzomyia longipalpis from Jacobina, Brazil
J. Gordon C. Hamilton,Antony M. Hooper,John A. Pickett,Kenji Mori,Satoshi Sano Chem. Commun. 1999 355
2. Marine natural products
John W. Blunt,Brent R. Copp,Robert A. Keyzers,Murray H. G. Munro,Michèle R. Prinsep Nat. Prod. Rep. 2017 34 235
3. Recent advances in chemical ecology
Jeffrey B. Harborne Nat. Prod. Rep. 1999 16 509
4. Seven-membered ring annelation via Cope rearrangement of β-(2-vincyclopropyl)-αβ-unsaturated ketones: a new synthesis of (±)-β-himachalene
Edward Piers,Edward H. Ruediger J. Chem. Soc. Chem. Commun. 1979 166
5. A new synthesis of a functionalized bicyclo[5.4.0]undecane skeleton based on a sequence involving [2 + 2] photoaddition and regioselective β-scission of alkoxyl radicals generated from the resulting cyclobutanols
Hiroshi Suginome,Yutaka Nakayama,Hiroyuki Harada,Hidefumi Hachiro,Kazuhiko Orito J. Chem. Soc. Chem. Commun. 1994 451
6. 9-Methylgermacrene-B is confirmed as the sex pheromone of the sandfly Lutzomyia longipalpis from Lapinha, Brazil, and the absolute stereochemistry defined as S
J. Gordon C. Hamilton,Helen C. Ibbotson,Antony M. Hooper,John A. Pickett Chem. Commun. 1999 2335
7. Biosynthesis of tutin
A. Corbella,P. Gariboldi,G. Jommi,C. Scolastico J. Chem. Soc. D 1969 634
8. Natural sesquiterpenoids
B. M. Fraga Nat. Prod. Rep. 1994 11 533
9. Cyclobutane based “overbred intermediates” and their exploration in organic synthesis
Monosij Nandy,Swagata Das,Samik Nanda Org. Biomol. Chem. 2022 20 1582
10. Index pages
Nat. Prod. Rep. 1984 1 I1

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